2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-ethanamide

Systemtic Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-ethanamide Openeye Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-acetamide CAS Name: 2-[4-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-1-piperazin-1-iumyl]-N-propylacetamide IUPAC Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-ium-1-yl]-N-propylacetamide Traditional Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-acetamide Formula: C21H34N5O5S+ MolecularWeight: 468.59016

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)C[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H33N5O5S/c1-2-9-22-21(27)17-23-12-14-24(15-13-23)19-8-7-18(16-20(19)26(28)29)32(30,31)25-10-5-3-4-6-11-25/h7-8,16H,2-6,9-15,17H2,1H3,(H,22,27)/p+1