Molecule ID: 70698348

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

Description: The molecule is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.

SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\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/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1

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