5-propanoyl-6-pyridin-1-ium-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

Systemtic Name: 5-propanoyl-6-pyridin-1-ium-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Openeye Name: 5-propanoyl-6-pyridin-1-ium-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one CAS Name: 5-(1-oxopropyl)-6-(3-pyridin-1-iumyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one IUPAC Name: 5-propanoyl-6-pyridin-1-ium-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Traditional Name: 5-propionyl-6-pyridin-1-ium-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Formula: C21H22N3O2+ MolecularWeight: 348.41828

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C(C2=C(CCCC2=O)NC3=CC=CC=C31)C4=C[NH+]=CC=C4

Isomeric SMILES

CCC(=O)N1C(C2=C(CCCC2=O)NC3=CC=CC=C31)C4=C[NH+]=CC=C4

InChI

InChI=1S/C21H21N3O2/c1-2-19(26)24-17-10-4-3-8-15(17)23-16-9-5-11-18(25)20(16)21(24)14-7-6-12-22-13-14/h3-4,6-8,10,12-13,21,23H,2,5,9,11H2,1H3/p+1