3-hexadecyl-5-methyl-1H-imidazol-3-ium

C20H39N2+ — CID 14157056

IUPAC3-hexadecyl-5-methyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]c(C)c1
InChIInChI=1S/C20H38N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22/h18-19H,3-17H2,1-2H3/p+1
InChIKeyZTUHXGRIOYGGQU-UHFFFAOYSA-O
MW307.55 g/mol
LogP6.09
Rot. Bonds15

About 3-hexadecyl-5-methyl-1H-imidazol-3-ium

3-hexadecyl-5-methyl-1H-imidazol-3-ium (PubChem CID 14157056) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-hexadecyl-5-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexadecyl-5-methyl-1H-imidazol-3-ium
PubChem CID14157056
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name3-hexadecyl-5-methyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]c(C)c1
InChIInChI=1S/C20H38N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22/h18-19H,3-17H2,1-2H3/p+1
InChIKeyZTUHXGRIOYGGQU-UHFFFAOYSA-O
XLogP6.09
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Related Compounds

2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium
CID 87749307
3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide
CID 176652136
2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol
CID 162715974
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
CID 174818728
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
3-undecyl-1H-imidazol-3-ium
CID 69396571
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-5-methyl-1H-imidazol-3-ium?
The IUPAC name of 3-hexadecyl-5-methyl-1H-imidazol-3-ium (CID 14157056) is 3-hexadecyl-5-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexadecyl-5-methyl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexadecyl-5-methyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC[n+]1c[nH]c(C)c1.
What is the InChIKey of 3-hexadecyl-5-methyl-1H-imidazol-3-ium?
The InChIKey is ZTUHXGRIOYGGQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22/h18-19H,3-17H2,1-2H3/p+1.
What are the key properties of 3-hexadecyl-5-methyl-1H-imidazol-3-ium?
3-hexadecyl-5-methyl-1H-imidazol-3-ium has a molecular weight of 307.55 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-5-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 14157056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).