3-(4-azanylbutyl)-7-chloranyl-1,1-diethyl-5-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one

Systemtic Name: 3-(4-azanylbutyl)-7-chloranyl-1,1-diethyl-5-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one Openeye Name: 3-(4-aminobutyl)-7-chloro-1,1-diethyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one CAS Name: 3-(4-aminobutyl)-7-chloro-1,1-diethyl-5-(4-oxo-1-cyclohexa-2,5-dienylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one IUPAC Name: 3-(4-aminobutyl)-7-chloro-1,1-diethyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one Traditional Name: 3-(4-aminobutyl)-7-chloro-1,1-diethyl-5-(4-ketocyclohexa-2,5-dien-1-ylidene)-3,4-dihydro-1,4-benzodiazepin-1-ium-2-one Formula: C23H29ClN3O2+ MolecularWeight: 414.94826

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(C2=C(C=C(C=C2)Cl)C(=C3C=CC(=O)C=C3)NC(C1=O)CCCCN)CC

Isomeric SMILES

CC[N+]1(C2=C(C=C(C=C2)Cl)C(=C3C=CC(=O)C=C3)NC(C1=O)CCCCN)CC

InChI

InChI=1S/C23H28ClN3O2/c1-3-27(4-2)21-13-10-17(24)15-19(21)22(16-8-11-18(28)12-9-16)26-20(23(27)29)7-5-6-14-25/h8-13,15,20H,3-7,14,25H2,1-2H3/p+1