1-methyl-3-tetradecylimidazol-1-ium chloride

C18H35ClN2 — CID 2734229

IUPAC1-methyl-3-tetradecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;/h16-18H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeySDXDXENAFAXVMX-UHFFFAOYSA-M
MW314.94 g/mol
LogP2.02
Rot. Bonds13

About 1-methyl-3-tetradecylimidazol-1-ium chloride

1-methyl-3-tetradecylimidazol-1-ium chloride (PubChem CID 2734229) has the molecular formula C18H35ClN2 and a molecular weight of 314.94 g/mol. Its IUPAC name is 1-methyl-3-tetradecylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-3-tetradecylimidazol-1-ium chloride
PubChem CID2734229
Molecular FormulaC18H35ClN2
Molecular Weight314.94 g/mol
Exact Mass314.25
IUPAC Name1-methyl-3-tetradecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;/h16-18H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeySDXDXENAFAXVMX-UHFFFAOYSA-M
XLogP2.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.94
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-tetradecylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-3-tetradecylimidazol-1-ium chloride (CID 2734229) is 1-methyl-3-tetradecylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-3-tetradecylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-3-tetradecylimidazol-1-ium chloride is CCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-methyl-3-tetradecylimidazol-1-ium chloride?
The InChIKey is SDXDXENAFAXVMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;/h16-18H,3-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-tetradecylimidazol-1-ium chloride?
1-methyl-3-tetradecylimidazol-1-ium chloride has a molecular weight of 314.94 g/mol, XLogP of 2.02, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-tetradecylimidazol-1-ium chloride is sourced from PubChem (CID 2734229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).