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

C54H60N6O20S6 — CID 90725972

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

1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (PubChem CID 90725972) has the molecular formula C54H60N6O20S6 and a molecular weight of 1305.50 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

• Compound Name: 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
• PubChem CID: 90725972
• Molecular Formula: C54H60N6O20S6
• Molecular Weight: 1305.50 g/mol
• Exact Mass: 1304.22
• IUPAC Name: 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
• SMILES: CCCCC(CC)Cn1c(-c2ccc(-c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)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(S(=O)(=O)O)cc4o3)oc2c1
• InChI: InChI=1S/C37H48N4O9S3.C17H12N2O11S3/c1-6-10-12-25(8-3)22-40-30-18-24(5)19-32(52(45,46)47)34(30)38-36(40)27-14-16-28(17-15-27)37-39-35-31(41(37)23-26(9-4)13-11-7-2)20-29(51(42,43)44)21-33(35)53(48,49)50;1-8-4-10-16(12(5-8)32(23,24)25)18-14(29-10)2-3-15-19-17-11(30-15)6-9(31(20,21)22)7-13(17)33(26,27)28/h14-21,25-26H,6-13,22-23H2,1-5H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b;3-2+
• InChIKey: PWKCLWIXTCXFGG-ZPYUXNTASA-N
• XLogP: 10.39
• TPSA: 413.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.50
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid?

The IUPAC name of 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 90725972) is 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid.

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

The canonical SMILES for 1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid is CCCCC(CC)Cn1c(-c2ccc(-c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)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(S(=O)(=O)O)cc4o3)oc2c1.

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

The InChIKey is PWKCLWIXTCXFGG-ZPYUXNTASA-N. The full InChI is InChI=1S/C37H48N4O9S3.C17H12N2O11S3/c1-6-10-12-25(8-3)22-40-30-18-24(5)19-32(52(45,46)47)34(30)38-36(40)27-14-16-28(17-15-27)37-39-35-31(41(37)23-26(9-4)13-11-7-2)20-29(51(42,43)44)21-33(35)53(48,49)50;1-8-4-10-16(12(5-8)32(23,24)25)18-14(29-10)2-3-15-19-17-11(30-15)6-9(31(20,21)22)7-13(17)33(26,27)28/h14-21,25-26H,6-13,22-23H2,1-5H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b;3-2+.

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

1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 1305.50 g/mol, XLogP of 10.39, 22 rotatable bonds, 6 hydrogen bond donors, and 20 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]benzimidazole-4,6-disulfonic acid;2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid is sourced from PubChem (CID 90725972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).