2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-oxidanylidene-pyrazol-1-yl]-3H-benzimidazole-5-sulfonic acid

Systemtic Name: 2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-oxidanylidene-pyrazol-1-yl]-3H-benzimidazole-5-sulfonic acid Openeye Name: 2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-oxo-pyrazol-1-yl]-3H-benzimidazole-5-sulfonic acid CAS Name: 2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-oxo-1-pyrazolyl]-3H-benzimidazole-5-sulfonic acid IUPAC Name: 2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-oxopyrazol-1-yl]-3H-benzimidazole-5-sulfonic acid Traditional Name: 2-[4-[4-(diethylamino)phenyl]imino-3-heptadecyl-5-keto-2-pyrazolin-1-yl]-3H-benzimidazole-5-sulfonic acid Formula: C37H54N6O4S MolecularWeight: 678.92746

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1=NC2=CC=C(C=C2)N(CC)CC)C3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1=NC2=CC=C(C=C2)N(CC)CC)C3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C37H54N6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-35(38-29-22-24-30(25-23-29)42(5-2)6-3)36(44)43(41-33)37-39-32-27-26-31(48(45,46)47)28-34(32)40-37/h22-28H,4-21H2,1-3H3,(H,39,40)(H,45,46,47)