Compound: METHOHEXITAL
SMILES: O=C1N(C(=O)C(C(C#CCC)C)(CC=C)C(N1)=O)C
InChIKey: NZXKDOXHBHYTKP-UHFFFAOYSA-N
Synonyms: METHOHEXITAL, Methohexitone, 151-83-7, Methodrexitone, Metohexital, Methohexitalum, Metoesital, 18652-93-2, 5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid, E5B8ND5IPE, (+-)-5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid, CHEBI:102216, 5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, DTXSID1023287, 5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione, 5-(hex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, alpha-DL-1-Methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-, (+-)-, 5-(hex-3-yn-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)-2,3,4,5-tetrahydropyrimidine-2,4-dione, Methohexital, Monosodium Salt, Brietal-Sodium, Natrium, Brevimytal, Sodium, Methohexital, RefChem:56531, Monosodium Salt Methohexital, DTXCID903287, N01AF01, N05CA15, 205-798-6, Enallynymall, Brietal, Compound 22451, Compound 25398, 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, Enallynymalum, Barbituric acid, 5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-, Metoesital [DCIT], (+/-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid, Barbituric acid, 5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-, (.+/-.)-, Metohexital [INN-Spanish], DEA No. 2264, Methohexital (Mixture of Diastereomers), Methohexitalum [INN-Latin], Methohexital (USP/INN), UNII-E5B8ND5IPE, Methohexital [USP:INN:BAN], Methohexital (Mixture of Diastereomers) (1mg/ml in Acetonitrile), Methohexital civ, EINECS 205-798-6, METHOHEXITAL [MI], METHOHEXITAL [INN], Epitope ID:117125, CHEMBL7413, METHOHEXITAL [VANDF], SCHEMBL80729, METHOHEXITAL [MART.], METHOHEXITAL [WHO-DD], GTPL7233, Methohexital - Bio-X trade mark, METHOHEXITAL CIV [USP-RS], METHOHEXITAL [USP MONOGRAPH], Methohexital 1.0 mg/ml in Methanol, .alpha.-DL-1-Methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid, 5-allyl-1-methyl-5-(1-methylpent-2-ynyl)hexahydropyrimidine-2,4,6-trione, DB00474, 1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione, 1-methyl-5-(1-methylpent-2-yn-1-yl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione, BM164664, DB-043117, NS00006329, C07844, D04985, Q851813, 1-methyl-5-(1-methyl-2-pentynyl)-5-allyl-barbituric acid, Methohexital (Mixture of Diastereomers) (1 mg/ml in Acetonitrile), DL-1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, 2,4(3H,5H)-Pyrimidinedione, 6-hydroxy-3-methyl-5-(1-methyl-2-pentyn-1-yl)-5-(2-propen-1-yl)-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-, (+/-)-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-, (.+/-.)-
Theoretical properties:
molecular_formula: C14H18N2O3
molecular_weight: 262.30 g/mol
exact_mass: 262.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 5.24e-02 g/L
Descriptions:
pubchem: Methohexital is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates and an acetylenic compound. It is a conjugate acid of a methohexital(1-).
chebi: A barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups.
chembl: METHOHEXITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Methohexital or methohexitone (marketed under the brand names Brevital and Brietal) is a barbiturate derivative. It is classified as short-acting, and has a rapid onset of action. It is similar in its effects to sodium thiopental, a drug it competed with in the market for anesthetics.