2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium

C53H48N6O4 — CID 161270357

IUPAC2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium
SMILESCc1ccc(O)c(C=Cc2ccccn2)n1.Cc1ccc(O)c(C=Cc2ccccn2)n1.Cc1cccc(C=Cc2ccccc2)[n+]1[O-].[O-][n+]1ccccc1C=Cc1ccccc1
InChIInChI=1S/C14H13NO.2C13H12N2O.C13H11NO/c1-12-6-5-9-14(15(12)16)11-10-13-7-3-2-4-8-13;2*1-10-5-8-13(16)12(15-10)7-6-11-4-2-3-9-14-11;15-14-11-5-4-8-13(14)10-9-12-6-2-1-3-7-12/h2-11H,1H3;2*2-9,16H,1H3;1-11H
InChIKeyVDSQCDFBKBABLJ-UHFFFAOYSA-N
MW833.01 g/mol
LogP10.61
Rot. Bonds8

About 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium

2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium (PubChem CID 161270357) has the molecular formula C53H48N6O4 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium
PubChem CID161270357
Molecular FormulaC53H48N6O4
Molecular Weight833.01 g/mol
Exact Mass832.37
IUPAC Name2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium
SMILESCc1ccc(O)c(C=Cc2ccccn2)n1.Cc1ccc(O)c(C=Cc2ccccn2)n1.Cc1cccc(C=Cc2ccccc2)[n+]1[O-].[O-][n+]1ccccc1C=Cc1ccccc1
InChIInChI=1S/C14H13NO.2C13H12N2O.C13H11NO/c1-12-6-5-9-14(15(12)16)11-10-13-7-3-2-4-8-13;2*1-10-5-8-13(16)12(15-10)7-6-11-4-2-3-9-14-11;15-14-11-5-4-8-13(14)10-9-12-6-2-1-3-7-12/h2-11H,1H3;2*2-9,16H,1H3;1-11H
InChIKeyVDSQCDFBKBABLJ-UHFFFAOYSA-N
XLogP10.61
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium with MolForge

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Related Compounds

2-[6-methyl-2-(2-pyridin-2-ylethenyl)-3-pyridinyl]phenol;6-(2-phenylethenyl)pyridine-2-carbonitrile
CID 174405758
2-[6-methyl-2-(2-pyridin-2-ylethenyl)-3-pyridinyl]phenol
CID 174405265
2-(2-phenylethenyl)pyridine;pyridine
CID 174553806
2-methyl-6-[(Z)-2-pyridin-2-ylethenyl]pyridine
CID 141005556
2-methyl-6-[(Z)-2-phenylethenyl]pyridine
CID 6604016
1-methyl-2-[(Z)-2-pyridin-2-ylethenyl]pyridin-1-ium
CID 51062057
tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
CID 139185658
2-[2-[2-(2-phenylethenyl)phenyl]ethenyl]pyridine
CID 154926324
4-(2-pyridin-2-ylethenyl)phenol
CID 4736878
2-[(E)-2-(3-methylphenyl)ethenyl]pyridine
CID 5463079
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
2-(2-phenylethenyl)pyridine isocyanate
CID 86740696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium?
The IUPAC name of 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium (CID 161270357) is 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium?
The canonical SMILES for 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium is Cc1ccc(O)c(C=Cc2ccccn2)n1.Cc1ccc(O)c(C=Cc2ccccn2)n1.Cc1cccc(C=Cc2ccccc2)[n+]1[O-].[O-][n+]1ccccc1C=Cc1ccccc1.
What is the InChIKey of 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium?
The InChIKey is VDSQCDFBKBABLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.2C13H12N2O.C13H11NO/c1-12-6-5-9-14(15(12)16)11-10-13-7-3-2-4-8-13;2*1-10-5-8-13(16)12(15-10)7-6-11-4-2-3-9-14-11;15-14-11-5-4-8-13(14)10-9-12-6-2-1-3-7-12/h2-11H,1H3;2*2-9,16H,1H3;1-11H.
What are the key properties of 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium?
2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium has a molecular weight of 833.01 g/mol, XLogP of 10.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-6-(2-phenylethenyl)pyridin-1-ium;bis(6-methyl-2-(2-pyridin-2-ylethenyl)pyridin-3-ol);1-oxido-2-(2-phenylethenyl)pyridin-1-ium is sourced from PubChem (CID 161270357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).