1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)

C23H40N4O6S2 — CID 88537402

About 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)

1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate) (PubChem CID 88537402) has the molecular formula C23H40N4O6S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate).

Molecular Properties

• Compound Name: 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
• PubChem CID: 88537402
• Molecular Formula: C23H40N4O6S2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
• SMILES: C=CCS(=O)(=O)[O-].C=CCS(=O)(=O)[O-].CCCCn1cc[n+](CCC[n+]2ccn(CCCC)c2)c1
• InChI: InChI=1S/C17H30N4.2C3H6O3S/c1-3-5-8-18-12-14-20(16-18)10-7-11-21-15-13-19(17-21)9-6-4-2;2*1-2-3-7(4,5)6/h12-17H,3-11H2,1-2H3;2*2H,1,3H2,(H,4,5,6)/q+2;;/p-2
• InChIKey: FSLKBSKIUKWIQW-UHFFFAOYSA-L
• XLogP: 1.99
• TPSA: 132.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)?

The IUPAC name of 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate) (CID 88537402) is 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate).

What is the SMILES notation for 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)?

The canonical SMILES for 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate) is C=CCS(=O)(=O)[O-].C=CCS(=O)(=O)[O-].CCCCn1cc[n+](CCC[n+]2ccn(CCCC)c2)c1.

What is the InChIKey of 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)?

The InChIKey is FSLKBSKIUKWIQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N4.2C3H6O3S/c1-3-5-8-18-12-14-20(16-18)10-7-11-21-15-13-19(17-21)9-6-4-2;2*1-2-3-7(4,5)6/h12-17H,3-11H2,1-2H3;2*2H,1,3H2,(H,4,5,6)/q+2;;/p-2.

What are the key properties of 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)?

1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate) has a molecular weight of 532.73 g/mol, XLogP of 1.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate) is sourced from PubChem (CID 88537402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).