1-hexyl-3-methylimidazol-3-ium chloride

C10H19ClN2 — CID 2734163

IUPAC1-hexyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyNKRASMXHSQKLHA-UHFFFAOYSA-M
MW202.73 g/mol
LogP-1.10
Rot. Bonds5

About 1-hexyl-3-methylimidazol-3-ium chloride

1-hexyl-3-methylimidazol-3-ium chloride (PubChem CID 2734163) has the molecular formula C10H19ClN2 and a molecular weight of 202.73 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-hexyl-3-methylimidazol-3-ium chloride
PubChem CID2734163
Molecular FormulaC10H19ClN2
Molecular Weight202.73 g/mol
Exact Mass202.12
IUPAC Name1-hexyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyNKRASMXHSQKLHA-UHFFFAOYSA-M
XLogP-1.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 5-1.10
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

CID 1390
CID 1390
CID 61347
CID 61347
CID 15617
CID 15617
CID 2734160
CID 2734160
CID 2734231
CID 2734231
CID 11159638
CID 11159638
CID 22078297
CID 22078297
CID 2734243
CID 2734243
CID 2734223
CID 2734223
CID 529334
CID 529334
CID 2734161
CID 2734161
CID 2775940
CID 2775940

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-hexyl-3-methylimidazol-3-ium chloride (CID 2734163) is 1-hexyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-hexyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-hexyl-3-methylimidazol-3-ium chloride is CCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-hexyl-3-methylimidazol-3-ium chloride?
The InChIKey is NKRASMXHSQKLHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-3-methylimidazol-3-ium chloride?
1-hexyl-3-methylimidazol-3-ium chloride has a molecular weight of 202.73 g/mol, XLogP of -1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 2734163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).