2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium

C40H79N2+ — CID 87807059

IUPAC2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C40H79N2/c1-4-7-10-13-15-17-19-20-21-22-23-24-26-28-31-34-37-42-39-38-41(36-33-30-12-9-6-3)40(42)35-32-29-27-25-18-16-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1
InChIKeyGZDFKBLNEQQAQD-UHFFFAOYSA-N
MW588.09 g/mol
LogP13.47
Rot. Bonds34

About 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium

2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium (PubChem CID 87807059) has the molecular formula C40H79N2+ and a molecular weight of 588.09 g/mol. Its IUPAC name is 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium.

Molecular Properties

Compound Name2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium
PubChem CID87807059
Molecular FormulaC40H79N2+
Molecular Weight588.09 g/mol
Exact Mass587.62
IUPAC Name2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C40H79N2/c1-4-7-10-13-15-17-19-20-21-22-23-24-26-28-31-34-37-42-39-38-41(36-33-30-12-9-6-3)40(42)35-32-29-27-25-18-16-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1
InChIKeyGZDFKBLNEQQAQD-UHFFFAOYSA-N
XLogP13.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 513.47
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'}

Analyze 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
2-octyl-1,3-di(pentadecyl)imidazol-1-ium
CID 87896675
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium?
The IUPAC name of 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium (CID 87807059) is 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium.
What is the SMILES notation for 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium?
The canonical SMILES for 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium?
The InChIKey is GZDFKBLNEQQAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N2/c1-4-7-10-13-15-17-19-20-21-22-23-24-26-28-31-34-37-42-39-38-41(36-33-30-12-9-6-3)40(42)35-32-29-27-25-18-16-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1.
What are the key properties of 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium?
2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium has a molecular weight of 588.09 g/mol, XLogP of 13.47, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium is sourced from PubChem (CID 87807059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).