3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C24H26Cl3N3O7S2 — CID 20615511

About 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 20615511) has the molecular formula C24H26Cl3N3O7S2 and a molecular weight of 638.98 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 20615511
• Molecular Formula: C24H26Cl3N3O7S2
• Molecular Weight: 638.98 g/mol
• Exact Mass: 637.03
• IUPAC Name: 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C\c2oc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C24H26Cl3N3O7S2/c1-2-28-19-13-17(26)18(27)14-20(19)29(8-3-4-10-38(31,32)33)23(28)15-24-30(9-5-11-39(34,35)36)21-12-16(25)6-7-22(21)37-24/h6-7,12-15H,2-5,8-11H2,1H3,(H-,31,32,33,34,35,36)
• InChIKey: HGZMMAXMOZDXEI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 135.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 20615511) is 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CCN1/C(=C\c2oc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is HGZMMAXMOZDXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N3O7S2/c1-2-28-19-13-17(26)18(27)14-20(19)29(8-3-4-10-38(31,32)33)23(28)15-24-30(9-5-11-39(34,35)36)21-12-16(25)6-7-22(21)37-24/h6-7,12-15H,2-5,8-11H2,1H3,(H-,31,32,33,34,35,36).

What are the key properties of 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 638.98 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20615511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).