1-hexadecyl-3-methylimidazol-3-ium chloride

C20H39ClN2 — CID 2734231

IUPAC1-hexadecyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C20H39N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;/h18-20H,3-17H2,1-2H3;1H/q+1;/p-1
InChIKeyZCPPLZJPPBIWRU-UHFFFAOYSA-M
MW343.00 g/mol
LogP2.80
Rot. Bonds15

About 1-hexadecyl-3-methylimidazol-3-ium chloride

1-hexadecyl-3-methylimidazol-3-ium chloride (PubChem CID 2734231) has the molecular formula C20H39ClN2 and a molecular weight of 343.00 g/mol. Its IUPAC name is 1-hexadecyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-hexadecyl-3-methylimidazol-3-ium chloride
PubChem CID2734231
Molecular FormulaC20H39ClN2
Molecular Weight343.00 g/mol
Exact Mass342.28
IUPAC Name1-hexadecyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C20H39N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;/h18-20H,3-17H2,1-2H3;1H/q+1;/p-1
InChIKeyZCPPLZJPPBIWRU-UHFFFAOYSA-M
XLogP2.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 52.80
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-hexadecyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-hexadecyl-3-methylimidazol-3-ium chloride (CID 2734231) is 1-hexadecyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-hexadecyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-hexadecyl-3-methylimidazol-3-ium chloride is CCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-hexadecyl-3-methylimidazol-3-ium chloride?
The InChIKey is ZCPPLZJPPBIWRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H39N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;/h18-20H,3-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-3-methylimidazol-3-ium chloride?
1-hexadecyl-3-methylimidazol-3-ium chloride has a molecular weight of 343.00 g/mol, XLogP of 2.80, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 2734231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).