1-methyl-1-octylimidazol-1-ium chloride

C12H23ClN2 — CID 66602368

IUPAC1-methyl-1-octylimidazol-1-ium chloride
SMILESCCCCCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14;/h9,11-12H,3-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyPOPBMHRXDYNXPX-UHFFFAOYSA-M
MW230.78 g/mol
LogP0.31
Rot. Bonds7

About 1-methyl-1-octylimidazol-1-ium chloride

1-methyl-1-octylimidazol-1-ium chloride (PubChem CID 66602368) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 1-methyl-1-octylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-1-octylimidazol-1-ium chloride
PubChem CID66602368
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name1-methyl-1-octylimidazol-1-ium chloride
SMILESCCCCCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14;/h9,11-12H,3-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyPOPBMHRXDYNXPX-UHFFFAOYSA-M
XLogP0.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 50.31
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-1-octylimidazol-1-ium chloride (CID 66602368) is 1-methyl-1-octylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-1-octylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-1-octylimidazol-1-ium chloride is CCCCCCCC[N+]1(C)C=CN=C1.[Cl-].
What is the InChIKey of 1-methyl-1-octylimidazol-1-ium chloride?
The InChIKey is POPBMHRXDYNXPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14;/h9,11-12H,3-8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-octylimidazol-1-ium chloride?
1-methyl-1-octylimidazol-1-ium chloride has a molecular weight of 230.78 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octylimidazol-1-ium chloride is sourced from PubChem (CID 66602368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).