1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium

C18H16ClN2+ — CID 70695547

IUPAC1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium
SMILESCN1C=CC=C/C1=C\c1cc[n+](-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN2/c1-20-11-3-2-4-18(20)14-15-9-12-21(13-10-15)17-7-5-16(19)6-8-17/h2-14H,1H3/q+1
InChIKeyMAUQWTVQZBTJDP-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.97
Rot. Bonds2

About 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium

1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium (PubChem CID 70695547) has the molecular formula C18H16ClN2+ and a molecular weight of 295.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium
PubChem CID70695547
Molecular FormulaC18H16ClN2+
Molecular Weight295.79 g/mol
Exact Mass295.10
IUPAC Name1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium
SMILESCN1C=CC=C/C1=C\c1cc[n+](-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN2/c1-20-11-3-2-4-18(20)14-15-9-12-21(13-10-15)17-7-5-16(19)6-8-17/h2-14H,1H3/q+1
InChIKeyMAUQWTVQZBTJDP-UHFFFAOYSA-N
XLogP3.97
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium?
The IUPAC name of 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium (CID 70695547) is 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium is CN1C=CC=C/C1=C\c1cc[n+](-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium?
The InChIKey is MAUQWTVQZBTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN2/c1-20-11-3-2-4-18(20)14-15-9-12-21(13-10-15)17-7-5-16(19)6-8-17/h2-14H,1H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium?
1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium has a molecular weight of 295.79 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium is sourced from PubChem (CID 70695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).