1-heptyl-3-methylimidazol-3-ium chloride

C11H21ClN2 — CID 87431779

IUPAC1-heptyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C11H21N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-11H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyLTUJTQNLFHRCMU-UHFFFAOYSA-M
MW216.76 g/mol
LogP-0.71
Rot. Bonds6

About 1-heptyl-3-methylimidazol-3-ium chloride

1-heptyl-3-methylimidazol-3-ium chloride (PubChem CID 87431779) has the molecular formula C11H21ClN2 and a molecular weight of 216.76 g/mol. Its IUPAC name is 1-heptyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-heptyl-3-methylimidazol-3-ium chloride
PubChem CID87431779
Molecular FormulaC11H21ClN2
Molecular Weight216.76 g/mol
Exact Mass216.14
IUPAC Name1-heptyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C11H21N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-11H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyLTUJTQNLFHRCMU-UHFFFAOYSA-M
XLogP-0.71
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.76
LogP ≤ 5-0.71
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'}

Analyze 1-heptyl-3-methylimidazol-3-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
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-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-heptyl-3-methylimidazol-3-ium chloride (CID 87431779) is 1-heptyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-heptyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-heptyl-3-methylimidazol-3-ium chloride is CCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-heptyl-3-methylimidazol-3-ium chloride?
The InChIKey is LTUJTQNLFHRCMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-11H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-heptyl-3-methylimidazol-3-ium chloride?
1-heptyl-3-methylimidazol-3-ium chloride has a molecular weight of 216.76 g/mol, XLogP of -0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 87431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).