4-(azepan-1-ylsulfonyl)-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-[(6-morpholinopyridin-1-ium-3-yl)methyl]-2-nitro-aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[[6-(4-morpholinyl)-3-pyridin-1-iumyl]methyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-[(6-morpholinopyridin-1-ium-3-yl)methyl]amine Formula: C22H30N5O5S+ MolecularWeight: 476.5691

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NCC3=C[NH+]=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)NCC3=C[NH+]=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H29N5O5S/c28-27(29)21-15-19(33(30,31)26-9-3-1-2-4-10-26)6-7-20(21)23-16-18-5-8-22(24-17-18)25-11-13-32-14-12-25/h5-8,15,17,23H,1-4,9-14,16H2/p+1