1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium

C14H18ClN2O+ — CID 125115465

IUPAC1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium
SMILESCC(C)OCn1cc[n+](Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H18ClN2O/c1-12(2)18-11-17-8-7-16(10-17)9-13-3-5-14(15)6-4-13/h3-8,10,12H,9,11H2,1-2H3/q+1
InChIKeyVPYZIVRSGVITIB-UHFFFAOYSA-N
MW265.76 g/mol
LogP2.86
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium

1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium (PubChem CID 125115465) has the molecular formula C14H18ClN2O+ and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium
PubChem CID125115465
Molecular FormulaC14H18ClN2O+
Molecular Weight265.76 g/mol
Exact Mass265.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium
SMILESCC(C)OCn1cc[n+](Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H18ClN2O/c1-12(2)18-11-17-8-7-16(10-17)9-13-3-5-14(15)6-4-13/h3-8,10,12H,9,11H2,1-2H3/q+1
InChIKeyVPYZIVRSGVITIB-UHFFFAOYSA-N
XLogP2.86
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
CID 46185147
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339
4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide
CID 54006229
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide
CID 126960392
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
CID 87121308
trimethyl-[5-[3-[[4-(2-trimethylsilylethyl)phenyl]methyl]imidazol-3-ium-1-yl]pentyl]silane
CID 53325594
1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
CID 170169198
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium (CID 125115465) is 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium is CC(C)OCn1cc[n+](Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium?
The InChIKey is VPYZIVRSGVITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN2O/c1-12(2)18-11-17-8-7-16(10-17)9-13-3-5-14(15)6-4-13/h3-8,10,12H,9,11H2,1-2H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium?
1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium has a molecular weight of 265.76 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium is sourced from PubChem (CID 125115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).