PDB Chemical Component A8N

Ideal Model

Chemical Description

Name N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
Synonyms (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
Formula C21 H33 N3
Formal charge 2
Molecular weight 327.507 g/mol
Component type NON-POLYMER

Chemical features

Atom count 57
Chiral atom count 0
Bond count 59
Aromatic bond count 11

Chemical Identifiers

Systematic name (ACDLabs) 9-[(8-ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium
Systematic name (OpenEye OEToolkits) 8-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)octylazanium

Chemical Descriptors

Stereo SMILES (CACTVS) [NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
SMILES (CACTVS) [NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
Stereo SMILES (OpenEye) c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]
InChI descriptor InChI=1/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2/fC21H33N3/h22-24H/q+2
InChIKey descriptor LFBAUYQQFKFFCF-CXXCSBEACF

Status Information

Last modified 2008-10-14
Created 2003-12-04
Release status REL
Model PDB code 1UT6
Processing site EBI