1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium

C33H57N2+ — CID 87897104

IUPAC1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C33H57N2/c1-3-5-7-9-10-11-12-13-14-15-16-21-27-33-34(28-22-17-8-6-4-2)30-31-35(33)29-23-26-32-24-19-18-20-25-32/h18-20,24-25,30-31H,3-17,21-23,26-29H2,1-2H3/q+1
InChIKeyBXMXPJOXIRWXKG-UHFFFAOYSA-N
MW481.83 g/mol
LogP9.62
Rot. Bonds23

About 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium

1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium (PubChem CID 87897104) has the molecular formula C33H57N2+ and a molecular weight of 481.83 g/mol. Its IUPAC name is 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
PubChem CID87897104
Molecular FormulaC33H57N2+
Molecular Weight481.83 g/mol
Exact Mass481.45
IUPAC Name1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C33H57N2/c1-3-5-7-9-10-11-12-13-14-15-16-21-27-33-34(28-22-17-8-6-4-2)30-31-35(33)29-23-26-32-24-19-18-20-25-32/h18-20,24-25,30-31H,3-17,21-23,26-29H2,1-2H3/q+1
InChIKeyBXMXPJOXIRWXKG-UHFFFAOYSA-N
XLogP9.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 59.62
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-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-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

1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-hexyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809555
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740
1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896769

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium?
The IUPAC name of 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium (CID 87897104) is 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium?
The canonical SMILES for 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium is CCCCCCCCCCCCCCc1n(CCCCCCC)cc[n+]1CCCc1ccccc1.
What is the InChIKey of 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium?
The InChIKey is BXMXPJOXIRWXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N2/c1-3-5-7-9-10-11-12-13-14-15-16-21-27-33-34(28-22-17-8-6-4-2)30-31-35(33)29-23-26-32-24-19-18-20-25-32/h18-20,24-25,30-31H,3-17,21-23,26-29H2,1-2H3/q+1.
What are the key properties of 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium?
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium has a molecular weight of 481.83 g/mol, XLogP of 9.62, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium is sourced from PubChem (CID 87897104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).