N-[3-(4-azanylbutylamino)propyl]-4-nitro-N-(4-nitrophenyl)carbonyl-benzamide; methanesulfonic acid

Systemtic Name: N-[3-(4-azanylbutylamino)propyl]-4-nitro-N-(4-nitrophenyl)carbonyl-benzamide; methanesulfonic acid Openeye Name: N-[3-(4-aminobutylamino)propyl]-4-nitro-N-(4-nitrobenzoyl)benzamide; methanesulfonic acid CAS Name: N-[3-(4-aminobutylamino)propyl]-4-nitro-N-[(4-nitrophenyl)-oxomethyl]benzamide; methanesulfonic acid IUPAC Name: N-[3-(4-aminobutylamino)propyl]-4-nitro-N-(4-nitrobenzoyl)benzamide; methanesulfonic acid Traditional Name: N-[3-(4-aminobutylamino)propyl]-4-nitro-N-(4-nitrobenzoyl)benzamide; mesylic acid Formula: C22H29N5O9S MolecularWeight: 539.55876

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1=CC(=CC=C1C(=O)N(CCCNCCCCN)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)O.C1=CC(=CC=C1C(=O)N(CCCNCCCCN)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O6.CH4O3S/c22-12-1-2-13-23-14-3-15-24(20(27)16-4-8-18(9-5-16)25(29)30)21(28)17-6-10-19(11-7-17)26(31)32;1-5(2,3)4/h4-11,23H,1-3,12-15,22H2;1H3,(H,2,3,4)