[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium

C15H18ClN4+ — CID 87440979

IUPAC[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2ccc(Cl)cc2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C15H18ClN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17/h5-7,10H,9H2,1-4H3/q+1
InChIKeyRCGNFVSQGONIQO-UHFFFAOYSA-N
MW289.79 g/mol
LogP2.91
Rot. Bonds3

About [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium

[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium (PubChem CID 87440979) has the molecular formula C15H18ClN4+ and a molecular weight of 289.79 g/mol. Its IUPAC name is [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
PubChem CID87440979
Molecular FormulaC15H18ClN4+
Molecular Weight289.79 g/mol
Exact Mass289.12
IUPAC Name[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2ccc(Cl)cc2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C15H18ClN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17/h5-7,10H,9H2,1-4H3/q+1
InChIKeyRCGNFVSQGONIQO-UHFFFAOYSA-N
XLogP2.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The IUPAC name of [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium (CID 87440979) is [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium.
What is the SMILES notation for [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The canonical SMILES for [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium is Cc1ncn(-c2ccc(Cl)cc2C#N)c1C[N+](C)(C)C.
What is the InChIKey of [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The InChIKey is RCGNFVSQGONIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17/h5-7,10H,9H2,1-4H3/q+1.
What are the key properties of [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium has a molecular weight of 289.79 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium is sourced from PubChem (CID 87440979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).