2-[4-(4-ethylphenyl)carbonyl-1,4-diazepan-1-yl]-5,7-dimethyl-quinolin-1-ium-3-carbonitrile

Systemtic Name: 2-[4-(4-ethylphenyl)carbonyl-1,4-diazepan-1-yl]-5,7-dimethyl-quinolin-1-ium-3-carbonitrile Openeye Name: 2-[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]-5,7-dimethyl-quinolin-1-ium-3-carbonitrile CAS Name: 2-[4-[(4-ethylphenyl)-oxomethyl]-1,4-diazepan-1-yl]-5,7-dimethyl-3-quinolin-1-iumcarbonitrile IUPAC Name: 2-[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]-5,7-dimethylquinolin-1-ium-3-carbonitrile Traditional Name: 2-[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]-5,7-dimethyl-quinolin-1-ium-3-carbonitrile Formula: C26H29N4O+ MolecularWeight: 413.53466

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)N2CCCN(CC2)C3=[NH+]C4=CC(=CC(=C4C=C3C#N)C)C

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)N2CCCN(CC2)C3=[NH+]C4=CC(=CC(=C4C=C3C#N)C)C

InChI

InChI=1S/C26H28N4O/c1-4-20-6-8-21(9-7-20)26(31)30-11-5-10-29(12-13-30)25-22(17-27)16-23-19(3)14-18(2)15-24(23)28-25/h6-9,14-16H,4-5,10-13H2,1-3H3/p+1