(5-nitro-1-benzothiophen-2-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Systemtic Name: (5-nitro-1-benzothiophen-2-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Openeye Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(5-nitrobenzothiophen-2-yl)methanone CAS Name: (5-nitro-1-benzothiophen-2-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone IUPAC Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone Traditional Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(5-nitrobenzothiophen-2-yl)methanone Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C21H21N3O3S/c25-21(20-14-17-13-18(24(26)27)7-8-19(17)28-20)23-10-4-9-22(11-12-23)15-16-5-2-1-3-6-16/h1-3,5-8,13-14H,4,9-12,15H2/p+1