4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine

C35H41N2+ — CID 155691096

IUPAC4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine
SMILESC/C=C\C(=C/C)c1cc[n+](C)c(-c2ccccc2C)c1.CC=CCC.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H22N.C11H9N.C5H10/c1-5-9-16(6-2)17-12-13-20(4)19(14-17)18-11-8-7-10-15(18)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-5-4-2/h5-14H,1-4H3;1-9H;3,5H,4H2,1-2H3/q+1;;/b9-5-,16-6+;;
InChIKeyBRKXWDZDSAEPFF-KVMDSIQFSA-N
MW489.73 g/mol
LogP9.19
Rot. Bonds5

About 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine

4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine (PubChem CID 155691096) has the molecular formula C35H41N2+ and a molecular weight of 489.73 g/mol. Its IUPAC name is 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine.

Molecular Properties

Compound Name4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine
PubChem CID155691096
Molecular FormulaC35H41N2+
Molecular Weight489.73 g/mol
Exact Mass489.33
IUPAC Name4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine
SMILESC/C=C\C(=C/C)c1cc[n+](C)c(-c2ccccc2C)c1.CC=CCC.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H22N.C11H9N.C5H10/c1-5-9-16(6-2)17-12-13-20(4)19(14-17)18-11-8-7-10-15(18)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-5-4-2/h5-14H,1-4H3;1-9H;3,5H,4H2,1-2H3/q+1;;/b9-5-,16-6+;;
InChIKeyBRKXWDZDSAEPFF-KVMDSIQFSA-N
XLogP9.19
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[4-(4-fluoranthen-2-ylphenyl)phenyl]-6-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-2-phenylpyrimidine;5-(4-fluoranthen-2-ylphenyl)-2-pyridin-2-ylpyridine
CID 145210787
(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine
CID 142064365
ethane;2-(2-ethenylphenyl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-methylbenzene
CID 142343113
(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
CID 175021923
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
2-[3-[(2E)-5-methylhexa-2,4-dien-3-yl]phenyl]pyridine
CID 155016895
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
2,4-dimethyl-6-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-1,3,5-triazine;1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium;ethane;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-pyridin-2-ylpyridin-1-ium
CID 158836320
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 122487708
1-methyl-2-(3-methyl-5-pyridin-2-ylphenyl)pyridin-1-ium
CID 145489374
ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine?
The IUPAC name of 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine (CID 155691096) is 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine.
What is the SMILES notation for 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine?
The canonical SMILES for 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine is C/C=C\C(=C/C)c1cc[n+](C)c(-c2ccccc2C)c1.CC=CCC.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine?
The InChIKey is BRKXWDZDSAEPFF-KVMDSIQFSA-N. The full InChI is InChI=1S/C19H22N.C11H9N.C5H10/c1-5-9-16(6-2)17-12-13-20(4)19(14-17)18-11-8-7-10-15(18)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-5-4-2/h5-14H,1-4H3;1-9H;3,5H,4H2,1-2H3/q+1;;/b9-5-,16-6+;;.
What are the key properties of 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine?
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine has a molecular weight of 489.73 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine is sourced from PubChem (CID 155691096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).