3-(4-chlorophenyl)-1-methylpyridin-1-ium

C12H11ClN+ — CID 90944052

IUPAC3-(4-chlorophenyl)-1-methylpyridin-1-ium
SMILESC[n+]1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C12H11ClN/c1-14-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h2-9H,1H3/q+1
InChIKeyLIRKBRGSSVRUIG-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.83
Rot. Bonds1

About 3-(4-chlorophenyl)-1-methylpyridin-1-ium

3-(4-chlorophenyl)-1-methylpyridin-1-ium (PubChem CID 90944052) has the molecular formula C12H11ClN+ and a molecular weight of 204.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methylpyridin-1-ium
PubChem CID90944052
Molecular FormulaC12H11ClN+
Molecular Weight204.68 g/mol
Exact Mass204.06
IUPAC Name3-(4-chlorophenyl)-1-methylpyridin-1-ium
SMILESC[n+]1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C12H11ClN/c1-14-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h2-9H,1H3/q+1
InChIKeyLIRKBRGSSVRUIG-UHFFFAOYSA-N
XLogP2.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 50742334
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
CID 19075418
4-(4-chlorophenyl)-1-propylpyridin-1-ium
CID 123750800
2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide
CID 19018576
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
1-chloro-4-phenylbenzene;methyl formate
CID 175142329

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methylpyridin-1-ium?
The IUPAC name of 3-(4-chlorophenyl)-1-methylpyridin-1-ium (CID 90944052) is 3-(4-chlorophenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 3-(4-chlorophenyl)-1-methylpyridin-1-ium is C[n+]1cccc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methylpyridin-1-ium?
The InChIKey is LIRKBRGSSVRUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN/c1-14-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h2-9H,1H3/q+1.
What are the key properties of 3-(4-chlorophenyl)-1-methylpyridin-1-ium?
3-(4-chlorophenyl)-1-methylpyridin-1-ium has a molecular weight of 204.68 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 90944052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).