3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal

C15H14NO+ — CID 71399375

IUPAC3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal
SMILESCc1ccc(C(=CC=O)[n+]2ccccc2)cc1
InChIInChI=1S/C15H14NO/c1-13-5-7-14(8-6-13)15(9-12-17)16-10-3-2-4-11-16/h2-12H,1H3/q+1
InChIKeyMRRNPHVEYQHVMI-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.37
Rot. Bonds3

About 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal

3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal (PubChem CID 71399375) has the molecular formula C15H14NO+ and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal
PubChem CID71399375
Molecular FormulaC15H14NO+
Molecular Weight224.28 g/mol
Exact Mass224.11
IUPAC Name3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal
SMILESCc1ccc(C(=CC=O)[n+]2ccccc2)cc1
InChIInChI=1S/C15H14NO/c1-13-5-7-14(8-6-13)15(9-12-17)16-10-3-2-4-11-16/h2-12H,1H3/q+1
InChIKeyMRRNPHVEYQHVMI-UHFFFAOYSA-N
XLogP2.37
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
CID 11412730
acetaldehyde;4-methylbenzoic acid
CID 88694515
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
benzene;bis(1,4-xylene)
CID 159472747
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
CID 139192251
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal?
The IUPAC name of 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal (CID 71399375) is 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal.
What is the SMILES notation for 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal?
The canonical SMILES for 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal is Cc1ccc(C(=CC=O)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal?
The InChIKey is MRRNPHVEYQHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO/c1-13-5-7-14(8-6-13)15(9-12-17)16-10-3-2-4-11-16/h2-12H,1H3/q+1.
What are the key properties of 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal?
3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal has a molecular weight of 224.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal is sourced from PubChem (CID 71399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).