(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride

C9H17ClN2O — CID 121467547

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
SMILESCCCCn1cc[n+](C)c1CO.[Cl-]
InChIInChI=1S/C9H17N2O.ClH/c1-3-4-5-11-7-6-10(2)9(11)8-12;/h6-7,12H,3-5,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCJNLYMOAHJMZRX-UHFFFAOYSA-M
MW204.70 g/mol
LogP-2.39
Rot. Bonds4

About (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride

(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride (PubChem CID 121467547) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
PubChem CID121467547
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
SMILESCCCCn1cc[n+](C)c1CO.[Cl-]
InChIInChI=1S/C9H17N2O.ClH/c1-3-4-5-11-7-6-10(2)9(11)8-12;/h6-7,12H,3-5,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCJNLYMOAHJMZRX-UHFFFAOYSA-M
XLogP-2.39
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride (CID 121467547) is (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride is CCCCn1cc[n+](C)c1CO.[Cl-].
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride?
The InChIKey is CJNLYMOAHJMZRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O.ClH/c1-3-4-5-11-7-6-10(2)9(11)8-12;/h6-7,12H,3-5,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride?
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride has a molecular weight of 204.70 g/mol, XLogP of -2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride is sourced from PubChem (CID 121467547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).