1-methyl-1-tetradecylimidazol-1-ium chloride

C18H35ClN2 — CID 19779980

IUPAC1-methyl-1-tetradecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(2)17-15-19-18-20;/h15,17-18H,3-14,16H2,1-2H3;1H/q+1;/p-1
InChIKeyLEFLACHTDNZLTQ-UHFFFAOYSA-M
MW314.95 g/mol
LogP2.65
Rot. Bonds13

About 1-methyl-1-tetradecylimidazol-1-ium chloride

1-methyl-1-tetradecylimidazol-1-ium chloride (PubChem CID 19779980) has the molecular formula C18H35ClN2 and a molecular weight of 314.95 g/mol. Its IUPAC name is 1-methyl-1-tetradecylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-1-tetradecylimidazol-1-ium chloride
PubChem CID19779980
Molecular FormulaC18H35ClN2
Molecular Weight314.95 g/mol
Exact Mass314.25
IUPAC Name1-methyl-1-tetradecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(2)17-15-19-18-20;/h15,17-18H,3-14,16H2,1-2H3;1H/q+1;/p-1
InChIKeyLEFLACHTDNZLTQ-UHFFFAOYSA-M
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.95
LogP ≤ 52.65
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-tetradecylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-1-tetradecylimidazol-1-ium chloride (CID 19779980) is 1-methyl-1-tetradecylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-1-tetradecylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-1-tetradecylimidazol-1-ium chloride is CCCCCCCCCCCCCC[N+]1(C)C=CN=C1.[Cl-].
What is the InChIKey of 1-methyl-1-tetradecylimidazol-1-ium chloride?
The InChIKey is LEFLACHTDNZLTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(2)17-15-19-18-20;/h15,17-18H,3-14,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-tetradecylimidazol-1-ium chloride?
1-methyl-1-tetradecylimidazol-1-ium chloride has a molecular weight of 314.95 g/mol, XLogP of 2.65, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-tetradecylimidazol-1-ium chloride is sourced from PubChem (CID 19779980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).