1-butyl-1,2-dimethylimidazol-1-ium chloride

C9H17ClN2 — CID 70001096

IUPAC1-butyl-1,2-dimethylimidazol-1-ium chloride
SMILESCCCC[N+]1(C)C=CN=C1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-4-5-7-11(3)8-6-10-9(11)2;/h6,8H,4-5,7H2,1-3H3;1H/q+1;/p-1
InChIKeyPDWZURPQBJQFBO-UHFFFAOYSA-M
MW188.70 g/mol
LogP-0.86
Rot. Bonds3

About 1-butyl-1,2-dimethylimidazol-1-ium chloride

1-butyl-1,2-dimethylimidazol-1-ium chloride (PubChem CID 70001096) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-butyl-1,2-dimethylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-1,2-dimethylimidazol-1-ium chloride
PubChem CID70001096
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1-butyl-1,2-dimethylimidazol-1-ium chloride
SMILESCCCC[N+]1(C)C=CN=C1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-4-5-7-11(3)8-6-10-9(11)2;/h6,8H,4-5,7H2,1-3H3;1H/q+1;/p-1
InChIKeyPDWZURPQBJQFBO-UHFFFAOYSA-M
XLogP-0.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-ethenyl-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanimine
CID 166807753
1-Butyl-1-methylimidazolium chloride
CID 11019372
1,1-Dipropylimidazol-1-ium
CID 17814186
1,1-Dibutylimidazol-1-ium
CID 17814187
1-Butyl-1-propylimidazol-1-ium bromide
CID 18377229
1-Butyl-1-propylimidazol-1-ium
CID 18377230
1-Butyl-1-ethylimidazol-1-ium bromide
CID 18377237
1-Butyl-1-ethylimidazol-1-ium
CID 18377238
1-Ethenyl-2-propyl-4,5-dihydroimidazole
CID 21868042
1-Butyl-1-ethylimidazol-1-ium iodide
CID 22222728
1,1-Dimethyl-2-propylimidazol-1-ium iodide
CID 23451453
1-Ethenyl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium
CID 54244026

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethylimidazol-1-ium chloride?
The IUPAC name of 1-butyl-1,2-dimethylimidazol-1-ium chloride (CID 70001096) is 1-butyl-1,2-dimethylimidazol-1-ium chloride.
What is the SMILES notation for 1-butyl-1,2-dimethylimidazol-1-ium chloride?
The canonical SMILES for 1-butyl-1,2-dimethylimidazol-1-ium chloride is CCCC[N+]1(C)C=CN=C1C.[Cl-].
What is the InChIKey of 1-butyl-1,2-dimethylimidazol-1-ium chloride?
The InChIKey is PDWZURPQBJQFBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.ClH/c1-4-5-7-11(3)8-6-10-9(11)2;/h6,8H,4-5,7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1,2-dimethylimidazol-1-ium chloride?
1-butyl-1,2-dimethylimidazol-1-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethylimidazol-1-ium chloride is sourced from PubChem (CID 70001096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).