1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium

C18H35N2O+ — CID 3760245

IUPAC1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium
SMILESCCCCCCCCCCCCOCn1cc[n+](C)c1C
InChIInChI=1S/C18H35N2O/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-20-15-14-19(3)18(20)2/h14-15H,4-13,16-17H2,1-3H3/q+1
InChIKeyZNOIPDCZXBGOHB-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.52
Rot. Bonds13

About 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium

1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium (PubChem CID 3760245) has the molecular formula C18H35N2O+ and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Name1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium
PubChem CID3760245
Molecular FormulaC18H35N2O+
Molecular Weight295.49 g/mol
Exact Mass295.27
IUPAC Name1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium
SMILESCCCCCCCCCCCCOCn1cc[n+](C)c1C
InChIInChI=1S/C18H35N2O/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-20-15-14-19(3)18(20)2/h14-15H,4-13,16-17H2,1-3H3/q+1
InChIKeyZNOIPDCZXBGOHB-UHFFFAOYSA-N
XLogP4.52
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.52
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)-2,3-dimethylimidazol-3-ium?
The IUPAC name of 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium (CID 3760245) is 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium?
The canonical SMILES for 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium is CCCCCCCCCCCCOCn1cc[n+](C)c1C.
What is the InChIKey of 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium?
The InChIKey is ZNOIPDCZXBGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-20-15-14-19(3)18(20)2/h14-15H,4-13,16-17H2,1-3H3/q+1.
What are the key properties of 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium?
1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium has a molecular weight of 295.49 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecoxymethyl)-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 3760245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).