2-propyl-1,3-di(tetradecyl)imidazol-1-ium

C34H67N2+ — CID 87897502

IUPAC2-propyl-1,3-di(tetradecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-33-36(34(35)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyXHUKHJYXXPWZKR-UHFFFAOYSA-N
MW503.92 g/mol
LogP11.13
Rot. Bonds28

About 2-propyl-1,3-di(tetradecyl)imidazol-1-ium

2-propyl-1,3-di(tetradecyl)imidazol-1-ium (PubChem CID 87897502) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-propyl-1,3-di(tetradecyl)imidazol-1-ium.

Molecular Properties

Compound Name2-propyl-1,3-di(tetradecyl)imidazol-1-ium
PubChem CID87897502
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name2-propyl-1,3-di(tetradecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-33-36(34(35)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyXHUKHJYXXPWZKR-UHFFFAOYSA-N
XLogP11.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.13
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

1-dodecyl-3-octadecyl-2-propylimidazol-3-ium
CID 87808872
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728
1-octyl-2-propyl-3-tetradecylimidazol-3-ium
CID 87896102
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
CID 87895898
1,3-dioctadecyl-2-propylimidazol-1-ium
CID 87807378
1-nonadecyl-3-octyl-2-propylimidazol-1-ium
CID 87812126
1-dodecyl-3-pentyl-2-propylimidazol-3-ium
CID 87811024
1-nonyl-2-propyl-3-undecylimidazol-1-ium
CID 87896962
1-dodecyl-3-nonadecyl-2-tetradecylimidazol-3-ium
CID 87809341
1-hexyl-2-octyl-3-pentadecylimidazol-3-ium
CID 87808937
1,3-didecyl-2-octadecylimidazol-1-ium
CID 87807256
1,3-dihexadecyl-2-octylimidazol-1-ium
CID 87896487

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-di(tetradecyl)imidazol-1-ium?
The IUPAC name of 2-propyl-1,3-di(tetradecyl)imidazol-1-ium (CID 87897502) is 2-propyl-1,3-di(tetradecyl)imidazol-1-ium.
What is the SMILES notation for 2-propyl-1,3-di(tetradecyl)imidazol-1-ium?
The canonical SMILES for 2-propyl-1,3-di(tetradecyl)imidazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 2-propyl-1,3-di(tetradecyl)imidazol-1-ium?
The InChIKey is XHUKHJYXXPWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-33-36(34(35)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1.
What are the key properties of 2-propyl-1,3-di(tetradecyl)imidazol-1-ium?
2-propyl-1,3-di(tetradecyl)imidazol-1-ium has a molecular weight of 503.92 g/mol, XLogP of 11.13, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-di(tetradecyl)imidazol-1-ium is sourced from PubChem (CID 87897502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).