1-methyl-3-octylimidazol-1-ium chloride

C12H23ClN2 — CID 2734223

IUPAC1-methyl-3-octylimidazol-1-ium chloride
SMILESCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyOXFBEEDAZHXDHB-UHFFFAOYSA-M
MW230.78 g/mol
LogP-0.32
Rot. Bonds7

About 1-methyl-3-octylimidazol-1-ium chloride

1-methyl-3-octylimidazol-1-ium chloride (PubChem CID 2734223) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium chloride
PubChem CID2734223
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name1-methyl-3-octylimidazol-1-ium chloride
SMILESCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyOXFBEEDAZHXDHB-UHFFFAOYSA-M
XLogP-0.32
TPSA8.81 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 ≤ 5-0.32
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium chloride (CID 2734223) is 1-methyl-3-octylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium chloride is CCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium chloride?
The InChIKey is OXFBEEDAZHXDHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium chloride?
1-methyl-3-octylimidazol-1-ium chloride has a molecular weight of 230.78 g/mol, XLogP of -0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium chloride is sourced from PubChem (CID 2734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).