1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium

C14H18ClN2+ — CID 153473093

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H18ClN2/c1-3-8-16-9-10-17(12(16)2)11-13-4-6-14(15)7-5-13/h4-7,9-10H,3,8,11H2,1-2H3/q+1
InChIKeyFUDHCOQXRFWAMU-UHFFFAOYSA-N
MW249.76 g/mol
LogP3.20
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium

1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium (PubChem CID 153473093) has the molecular formula C14H18ClN2+ and a molecular weight of 249.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium
PubChem CID153473093
Molecular FormulaC14H18ClN2+
Molecular Weight249.76 g/mol
Exact Mass249.12
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H18ClN2/c1-3-8-16-9-10-17(12(16)2)11-13-4-6-14(15)7-5-13/h4-7,9-10H,3,8,11H2,1-2H3/q+1
InChIKeyFUDHCOQXRFWAMU-UHFFFAOYSA-N
XLogP3.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.76
LogP ≤ 53.20
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

2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium
CID 153473067
1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide
CID 156698049
2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
CID 158626766
bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
CID 86654827
1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
CID 153473060
2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide
CID 141290296
1-benzyl-2-dodecyl-3-propylimidazol-1-ium
CID 87809010
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium (CID 153473093) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium is CCCn1cc[n+](Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium?
The InChIKey is FUDHCOQXRFWAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN2/c1-3-8-16-9-10-17(12(16)2)11-13-4-6-14(15)7-5-13/h4-7,9-10H,3,8,11H2,1-2H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium?
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium has a molecular weight of 249.76 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 153473093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).