N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-N'-pyridin-1-ium-2-yl-propane-1,3-diamine

Systemtic Name: N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-N'-pyridin-1-ium-2-yl-propane-1,3-diamine Openeye Name: N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-N'-pyridin-1-ium-2-yl-propane-1,3-diamine CAS Name: N-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-N'-(2-pyridin-1-iumyl)propane-1,3-diamine IUPAC Name: N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-N'-pyridin-1-ium-2-ylpropane-1,3-diamine Traditional Name: 3-[4-(azepan-1-ylsulfonyl)-2-nitro-anilino]propyl-pyridin-1-ium-2-yl-amine Formula: C20H28N5O4S+ MolecularWeight: 434.53242

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NCCCNC3=CC=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NCCCNC3=CC=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C20H27N5O4S/c26-25(27)19-16-17(30(28,29)24-14-5-1-2-6-15-24)9-10-18(19)21-12-7-13-23-20-8-3-4-11-22-20/h3-4,8-11,16,21H,1-2,5-7,12-15H2,(H,22,23)/p+1