3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate

C51H96N4O6S2 — CID 132543281

About 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate

3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 132543281) has the molecular formula C51H96N4O6S2 and a molecular weight of 925.48 g/mol. Its IUPAC name is 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 132543281
• Molecular Formula: C51H96N4O6S2
• Molecular Weight: 925.48 g/mol
• Exact Mass: 924.68
• IUPAC Name: 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCCCCCCCCCCCCCCCc1n(CCCCCn2cc[n+](CCCS(=O)(=O)[O-])c2CCCCCCCCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C51H96N4O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-38-50-52(44-46-54(50)42-36-48-62(56,57)58)40-34-31-35-41-53-45-47-55(43-37-49-63(59,60)61)51(53)39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-47H,3-43,48-49H2,1-2H3
• InChIKey: HNJGSOUYTYLELG-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 132.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.48
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate (CID 132543281) is 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate is CCCCCCCCCCCCCCCCCc1n(CCCCCn2cc[n+](CCCS(=O)(=O)[O-])c2CCCCCCCCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is HNJGSOUYTYLELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96N4O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-38-50-52(44-46-54(50)42-36-48-62(56,57)58)40-34-31-35-41-53-45-47-55(43-37-49-63(59,60)61)51(53)39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-47H,3-43,48-49H2,1-2H3.

What are the key properties of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 925.48 g/mol, XLogP of 12.43, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 132543281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).