2-butyl-1,3-dihexylimidazol-1-ium

C19H37N2+ — CID 87807758

IUPAC2-butyl-1,3-dihexylimidazol-1-ium
SMILESCCCCCCn1cc[n+](CCCCCC)c1CCCC
InChIInChI=1S/C19H37N2/c1-4-7-10-12-15-20-17-18-21(16-13-11-8-5-2)19(20)14-9-6-3/h17-18H,4-16H2,1-3H3/q+1
InChIKeyVHQLKBOTFQBERF-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.28
Rot. Bonds13

About 2-butyl-1,3-dihexylimidazol-1-ium

2-butyl-1,3-dihexylimidazol-1-ium (PubChem CID 87807758) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 2-butyl-1,3-dihexylimidazol-1-ium.

Molecular Properties

Compound Name2-butyl-1,3-dihexylimidazol-1-ium
PubChem CID87807758
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name2-butyl-1,3-dihexylimidazol-1-ium
SMILESCCCCCCn1cc[n+](CCCCCC)c1CCCC
InChIInChI=1S/C19H37N2/c1-4-7-10-12-15-20-17-18-21(16-13-11-8-5-2)19(20)14-9-6-3/h17-18H,4-16H2,1-3H3/q+1
InChIKeyVHQLKBOTFQBERF-UHFFFAOYSA-N
XLogP5.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87807992
2-butyl-1-heptadecyl-3-octylimidazol-1-ium
CID 87806522
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328
2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
CID 87807575
2-decyl-1-heptyl-3-undecylimidazol-1-ium
CID 87808569
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
CID 87808985
1-decyl-2-octadecyl-3-tetradecylimidazol-3-ium
CID 87806743
1-heptadecyl-3-hexyl-2-octadecylimidazol-1-ium
CID 87807915
2-decyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87806188
1,2-dipentyl-3-undecylimidazol-1-ium
CID 87808372
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
CID 87896150
1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium
CID 87807172

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dihexylimidazol-1-ium?
The IUPAC name of 2-butyl-1,3-dihexylimidazol-1-ium (CID 87807758) is 2-butyl-1,3-dihexylimidazol-1-ium.
What is the SMILES notation for 2-butyl-1,3-dihexylimidazol-1-ium?
The canonical SMILES for 2-butyl-1,3-dihexylimidazol-1-ium is CCCCCCn1cc[n+](CCCCCC)c1CCCC.
What is the InChIKey of 2-butyl-1,3-dihexylimidazol-1-ium?
The InChIKey is VHQLKBOTFQBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-4-7-10-12-15-20-17-18-21(16-13-11-8-5-2)19(20)14-9-6-3/h17-18H,4-16H2,1-3H3/q+1.
What are the key properties of 2-butyl-1,3-dihexylimidazol-1-ium?
2-butyl-1,3-dihexylimidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dihexylimidazol-1-ium is sourced from PubChem (CID 87807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).