1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

C56H64N6O14S4 — CID 90739323

About 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (PubChem CID 90739323) has the molecular formula C56H64N6O14S4 and a molecular weight of 1173.42 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.

Molecular Properties

• Compound Name: 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
• PubChem CID: 90739323
• Molecular Formula: C56H64N6O14S4
• Molecular Weight: 1173.42 g/mol
• Exact Mass: 1172.34
• IUPAC Name: 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
• SMILES: CCCCC(CC)Cn1c(-c2ccc(-c3nc4c(S(=O)(=O)O)cc(C)cc4n3CC(CC)CCCC)cc2)nc2c(S(=O)(=O)O)cc(C)cc21.Cc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1
• InChI: InChI=1S/C38H50N4O6S2.C18H14N2O8S2/c1-7-11-13-27(9-3)23-41-31-19-25(5)21-33(49(43,44)45)35(31)39-37(41)29-15-17-30(18-16-29)38-40-36-32(20-26(6)22-34(36)50(46,47)48)42(38)24-28(10-4)14-12-8-2;1-9-5-11-17(13(7-9)29(21,22)23)19-15(27-11)3-4-16-20-18-12(28-16)6-10(2)8-14(18)30(24,25)26/h15-22,27-28H,7-14,23-24H2,1-6H3,(H,43,44,45)(H,46,47,48);3-8H,1-2H3,(H,21,22,23)(H,24,25,26)/b;4-3+
• InChIKey: QOGPZYFPUOMWRQ-SCBDLNNBSA-N
• XLogP: 12.51
• TPSA: 305.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.42
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?

The IUPAC name of 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (CID 90739323) is 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.

What is the SMILES notation for 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?

The canonical SMILES for 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is CCCCC(CC)Cn1c(-c2ccc(-c3nc4c(S(=O)(=O)O)cc(C)cc4n3CC(CC)CCCC)cc2)nc2c(S(=O)(=O)O)cc(C)cc21.Cc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1.

What is the InChIKey of 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?

The InChIKey is QOGPZYFPUOMWRQ-SCBDLNNBSA-N. The full InChI is InChI=1S/C38H50N4O6S2.C18H14N2O8S2/c1-7-11-13-27(9-3)23-41-31-19-25(5)21-33(49(43,44)45)35(31)39-37(41)29-15-17-30(18-16-29)38-40-36-32(20-26(6)22-34(36)50(46,47)48)42(38)24-28(10-4)14-12-8-2;1-9-5-11-17(13(7-9)29(21,22)23)19-15(27-11)3-4-16-20-18-12(28-16)6-10(2)8-14(18)30(24,25)26/h15-22,27-28H,7-14,23-24H2,1-6H3,(H,43,44,45)(H,46,47,48);3-8H,1-2H3,(H,21,22,23)(H,24,25,26)/b;4-3+.

What are the key properties of 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?

1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid has a molecular weight of 1173.42 g/mol, XLogP of 12.51, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is sourced from PubChem (CID 90739323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).