disodium 4-[(3-methylphenyl)-(4-sulfobutyl)amino]butane-1-sulfonic acid

Systemtic Name: disodium 4-[(3-methylphenyl)-(4-sulfobutyl)amino]butane-1-sulfonic acid Openeye Name: disodium 4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid CAS Name: disodium 4-[3-methyl-N-(4-sulfobutyl)anilino]-1-butanesulfonic acid IUPAC Name: disodium 4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid Traditional Name: disodium 4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid Formula: C15H25NNa2O6S2+2 MolecularWeight: 425.47164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O.[Na+].[Na+]

Isomeric SMILES

CC1=CC(=CC=C1)N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O.[Na+].[Na+]

InChI

InChI=1S/C15H25NO6S2.2Na/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1