[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone

Systemtic Name: [4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone Openeye Name: [4-(p-tolylmethyl)-1,4-diazepan-4-ium-1-yl]-(3-pyrrol-1-yl-2-thienyl)methanone CAS Name: [4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[3-(1-pyrrolyl)-2-thiophenyl]methanone IUPAC Name: [4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone Traditional Name: [4-(4-methylbenzyl)-1,4-diazepan-4-ium-1-yl]-(3-pyrrol-1-yl-2-thienyl)methanone Formula: C22H26N3OS+ MolecularWeight: 380.52634

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=C(C=CS3)N4C=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=C(C=CS3)N4C=CC=C4

InChI

InChI=1S/C22H25N3OS/c1-18-5-7-19(8-6-18)17-23-10-4-13-25(15-14-23)22(26)21-20(9-16-27-21)24-11-2-3-12-24/h2-3,5-9,11-12,16H,4,10,13-15,17H2,1H3/p+1