disodium 2-heptadecyl-1-(phenylmethyl)-3H-benzimidazole-2,4-disulfonate

Systemtic Name: disodium 2-heptadecyl-1-(phenylmethyl)-3H-benzimidazole-2,4-disulfonate Openeye Name: disodium 1-benzyl-2-heptadecyl-3H-benzimidazole-2,4-disulfonate CAS Name: disodium 2-heptadecyl-1-(phenylmethyl)-3H-benzimidazole-2,4-disulfonate IUPAC Name: disodium 1-benzyl-2-heptadecyl-3H-benzimidazole-2,4-disulfonate Traditional Name: disodium 1-benzyl-2-heptadecyl-3H-benzimidazole-2,4-disulfonate Formula: C31H46N2Na2O6S2 MolecularWeight: 652.81628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1(NC2=C(N1CC3=CC=CC=C3)C=CC=C2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1(NC2=C(N1CC3=CC=CC=C3)C=CC=C2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C31H48N2O6S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-31(41(37,38)39)32-30-28(23-20-24-29(30)40(34,35)36)33(31)26-27-21-17-16-18-22-27;;/h16-18,20-24,32H,2-15,19,25-26H2,1H3,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2