4-butyl-1-ethyl-3-methylimidazol-1-ium chloride

C10H19ClN2 — CID 171634071

IUPAC4-butyl-1-ethyl-3-methylimidazol-1-ium chloride
SMILESCCCCc1c[n+](CC)cn1C.[Cl-]
InChIInChI=1S/C10H19N2.ClH/c1-4-6-7-10-8-12(5-2)9-11(10)3;/h8-9H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyKRSUKKXQVMEACU-UHFFFAOYSA-M
MW202.73 g/mol
LogP-1.32
Rot. Bonds4

About 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride

4-butyl-1-ethyl-3-methylimidazol-1-ium chloride (PubChem CID 171634071) has the molecular formula C10H19ClN2 and a molecular weight of 202.73 g/mol. Its IUPAC name is 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride.

Molecular Properties

Compound Name4-butyl-1-ethyl-3-methylimidazol-1-ium chloride
PubChem CID171634071
Molecular FormulaC10H19ClN2
Molecular Weight202.73 g/mol
Exact Mass202.12
IUPAC Name4-butyl-1-ethyl-3-methylimidazol-1-ium chloride
SMILESCCCCc1c[n+](CC)cn1C.[Cl-]
InChIInChI=1S/C10H19N2.ClH/c1-4-6-7-10-8-12(5-2)9-11(10)3;/h8-9H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyKRSUKKXQVMEACU-UHFFFAOYSA-M
XLogP-1.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-triethylimidazol-1-ium
CID 87115083
1-butyl-3-methylimidazol-1-ium-4-carboxylic acid
CID 101400636
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol
CID 89179036
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
3-butyl-5-methylindolizine
CID 11458141
2-butyl-1-methylpyrrolo[2,3-b]pyridine
CID 142666149
(5-butyl-1-ethylpyrrol-2-yl)methanol
CID 100793109
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
5-butyl-2-chloro-1-methylimidazole
CID 67213494

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride?
The IUPAC name of 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride (CID 171634071) is 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride.
What is the SMILES notation for 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride?
The canonical SMILES for 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride is CCCCc1c[n+](CC)cn1C.[Cl-].
What is the InChIKey of 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride?
The InChIKey is KRSUKKXQVMEACU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.ClH/c1-4-6-7-10-8-12(5-2)9-11(10)3;/h8-9H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride?
4-butyl-1-ethyl-3-methylimidazol-1-ium chloride has a molecular weight of 202.73 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-ethyl-3-methylimidazol-1-ium chloride is sourced from PubChem (CID 171634071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).