Molecule ID: 9034

IUPAC Name: 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Description: The molecule 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-).

SMILES: C=CCC1(C(C)C#CCC)C(=O)N(C)C(=O)N=C1O

SELFIES: [C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][C][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][#C][O]

InChI: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)

Molecular Properties:
- Polar Surface Area: 66.5 Ų
- LogP: 2.3