3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium

C22H43N2+ — CID 67529417

IUPAC3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C
InChIInChI=1S/C22H42N2/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3/h19-21H,4-18H2,1-3H3/p+1
InChIKeySQJVAXJVLDKZKF-UHFFFAOYSA-O
MW335.60 g/mol
LogP6.50
Rot. Bonds16

About 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium

3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium (PubChem CID 67529417) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
PubChem CID67529417
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C
InChIInChI=1S/C22H42N2/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3/h19-21H,4-18H2,1-3H3/p+1
InChIKeySQJVAXJVLDKZKF-UHFFFAOYSA-O
XLogP6.50
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.50
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

3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
CID 69395104
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium (CID 67529417) is 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium is CC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium?
The InChIKey is SQJVAXJVLDKZKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H42N2/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3/h19-21H,4-18H2,1-3H3/p+1.
What are the key properties of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium?
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium has a molecular weight of 335.60 g/mol, XLogP of 6.50, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium is sourced from PubChem (CID 67529417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).