1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride

C17H33ClN2O — CID 13452168

IUPAC1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCOCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C17H33N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-15-20-17-19-14-13-18(2)16-19;/h13-14,16H,3-12,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyCSQZLZZPWCOJHV-UHFFFAOYSA-M
MW316.92 g/mol
LogP1.21
Rot. Bonds13

About 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride

1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride (PubChem CID 13452168) has the molecular formula C17H33ClN2O and a molecular weight of 316.92 g/mol. Its IUPAC name is 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride
PubChem CID13452168
Molecular FormulaC17H33ClN2O
Molecular Weight316.92 g/mol
Exact Mass316.23
IUPAC Name1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCOCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C17H33N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-15-20-17-19-14-13-18(2)16-19;/h13-14,16H,3-12,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyCSQZLZZPWCOJHV-UHFFFAOYSA-M
XLogP1.21
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.92
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(dodecoxymethyl)-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride (CID 13452168) is 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride is CCCCCCCCCCCCOCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride?
The InChIKey is CSQZLZZPWCOJHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-15-20-17-19-14-13-18(2)16-19;/h13-14,16H,3-12,15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride?
1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride has a molecular weight of 316.92 g/mol, XLogP of 1.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecoxymethyl)-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 13452168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).