Molecule ID: 145944448

IUPAC Name: (1S,7R,8R,14S)-17-aza-15-azoniatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione

Description: The molecule is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.

SMILES: O=C1CCC2=C[C@@H]1[C@H]1C=C(CCC1=O)C[C@H]1CN[C@H](C[NH2+]1)C2

SELFIES: [O][=C][C][C][C][=C][C@@H1][Ring1][=Branch1][C@H1][C][=C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C@H1][C][N][C@H1][Branch1][Branch1][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring1][C]

InChI: InChI=1S/C18H24N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h7-8,13-16,19-20H,1-6,9-10H2/p+1/t13-,14-,15+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 62.8 Ų
- LogP: -0.2