1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium

C45H89N2+ — CID 87895620

IUPAC1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C45H89N2/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-47-44-43-46(41-38-35-32-29-26-21-18-15-12-9-6-3)45(47)40-37-34-31-28-25-23-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1
InChIKeySHRZYGDNKRIKCS-UHFFFAOYSA-N
MW658.22 g/mol
LogP15.42
Rot. Bonds39

About 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium

1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium (PubChem CID 87895620) has the molecular formula C45H89N2+ and a molecular weight of 658.22 g/mol. Its IUPAC name is 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
PubChem CID87895620
Molecular FormulaC45H89N2+
Molecular Weight658.22 g/mol
Exact Mass657.70
IUPAC Name1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C45H89N2/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-47-44-43-46(41-38-35-32-29-26-21-18-15-12-9-6-3)45(47)40-37-34-31-28-25-23-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1
InChIKeySHRZYGDNKRIKCS-UHFFFAOYSA-N
XLogP15.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 515.42
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 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-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
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095
2-heptyl-1-nonyl-3-octadecylimidazol-1-ium
CID 87807588

Frequently Asked Questions

What is the IUPAC name of 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium?
The IUPAC name of 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium (CID 87895620) is 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCCC.
What is the InChIKey of 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium?
The InChIKey is SHRZYGDNKRIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N2/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-47-44-43-46(41-38-35-32-29-26-21-18-15-12-9-6-3)45(47)40-37-34-31-28-25-23-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1.
What are the key properties of 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium?
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium has a molecular weight of 658.22 g/mol, XLogP of 15.42, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87895620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).