6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride

C10H19ClN2O — CID 89438929

IUPAC6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride
SMILESC[n+]1ccn(CCCCCCO)c1.[Cl-]
InChIInChI=1S/C10H19N2O.ClH/c1-11-7-8-12(10-11)6-4-2-3-5-9-13;/h7-8,10,13H,2-6,9H2,1H3;1H/q+1;/p-1
InChIKeyLBICZSARVXQSIU-UHFFFAOYSA-M
MW218.73 g/mol
LogP-2.13
Rot. Bonds6

About 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride

6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride (PubChem CID 89438929) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride.

Molecular Properties

Compound Name6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride
PubChem CID89438929
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride
SMILESC[n+]1ccn(CCCCCCO)c1.[Cl-]
InChIInChI=1S/C10H19N2O.ClH/c1-11-7-8-12(10-11)6-4-2-3-5-9-13;/h7-8,10,13H,2-6,9H2,1H3;1H/q+1;/p-1
InChIKeyLBICZSARVXQSIU-UHFFFAOYSA-M
XLogP-2.13
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride?
The IUPAC name of 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride (CID 89438929) is 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride.
What is the SMILES notation for 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride?
The canonical SMILES for 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride is C[n+]1ccn(CCCCCCO)c1.[Cl-].
What is the InChIKey of 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride?
The InChIKey is LBICZSARVXQSIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2O.ClH/c1-11-7-8-12(10-11)6-4-2-3-5-9-13;/h7-8,10,13H,2-6,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride?
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride has a molecular weight of 218.73 g/mol, XLogP of -2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol chloride is sourced from PubChem (CID 89438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).