1-dotetracontyl-3-methylimidazol-3-ium chloride

C46H91ClN2 — CID 141281431

IUPAC1-dotetracontyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C46H91N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-45-44-47(2)46-48;/h44-46H,3-43H2,1-2H3;1H/q+1;/p-1
InChIKeyYQWINTIAKSWBJG-UHFFFAOYSA-M
MW707.70 g/mol
LogP12.94
Rot. Bonds41

About 1-dotetracontyl-3-methylimidazol-3-ium chloride

1-dotetracontyl-3-methylimidazol-3-ium chloride (PubChem CID 141281431) has the molecular formula C46H91ClN2 and a molecular weight of 707.70 g/mol. Its IUPAC name is 1-dotetracontyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-dotetracontyl-3-methylimidazol-3-ium chloride
PubChem CID141281431
Molecular FormulaC46H91ClN2
Molecular Weight707.70 g/mol
Exact Mass706.69
IUPAC Name1-dotetracontyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C46H91N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-45-44-47(2)46-48;/h44-46H,3-43H2,1-2H3;1H/q+1;/p-1
InChIKeyYQWINTIAKSWBJG-UHFFFAOYSA-M
XLogP12.94
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 512.94
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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Related Compounds

1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842

Frequently Asked Questions

What is the IUPAC name of 1-dotetracontyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-dotetracontyl-3-methylimidazol-3-ium chloride (CID 141281431) is 1-dotetracontyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-dotetracontyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-dotetracontyl-3-methylimidazol-3-ium chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-dotetracontyl-3-methylimidazol-3-ium chloride?
The InChIKey is YQWINTIAKSWBJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H91N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-45-44-47(2)46-48;/h44-46H,3-43H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dotetracontyl-3-methylimidazol-3-ium chloride?
1-dotetracontyl-3-methylimidazol-3-ium chloride has a molecular weight of 707.70 g/mol, XLogP of 12.94, 41 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dotetracontyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 141281431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).