Molecule ID: 57339209

IUPAC Name: methyl-[(4R,5R)-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]azanium

Description: The molecule is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.

SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1CC(C)C=O

SELFIES: [C][NH2+1][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][C][C][Branch1][C][C][C][=O]

InChI: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 49.5 Ų
- LogP: 2.1