4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate

C31H36N6O6S2 — CID 137241656

About 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate

4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate (PubChem CID 137241656) has the molecular formula C31H36N6O6S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
• PubChem CID: 137241656
• Molecular Formula: C31H36N6O6S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.21
• IUPAC Name: 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
• SMILES: CCN1/C(=C/C=C\c2n(CCCCS(=O)(=O)O)c3cc(C#N)ccc3[n+]2CC)N(CCCCS(=O)(=O)[O-])c2cc(C#N)ccc21
• InChI: InChI=1S/C31H36N6O6S2/c1-3-34-26-14-12-24(22-32)20-28(26)36(16-5-7-18-44(38,39)40)30(34)10-9-11-31-35(4-2)27-15-13-25(23-33)21-29(27)37(31)17-6-8-19-45(41,42)43/h9-15,20-21H,3-8,16-19H2,1-2H3,(H-,38,39,40,41,42,43)
• InChIKey: YDDFKHHBNJWFEZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 174.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate (CID 137241656) is 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate is CCN1/C(=C/C=C\c2n(CCCCS(=O)(=O)O)c3cc(C#N)ccc3[n+]2CC)N(CCCCS(=O)(=O)[O-])c2cc(C#N)ccc21.

What is the InChIKey of 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate?

The InChIKey is YDDFKHHBNJWFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6S2/c1-3-34-26-14-12-24(22-32)20-28(26)36(16-5-7-18-44(38,39)40)30(34)10-9-11-31-35(4-2)27-15-13-25(23-33)21-29(27)37(31)17-6-8-19-45(41,42)43/h9-15,20-21H,3-8,16-19H2,1-2H3,(H-,38,39,40,41,42,43).

What are the key properties of 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate?

4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate has a molecular weight of 652.80 g/mol, XLogP of 3.89, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 137241656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).