[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate

C29H26NO2+ — CID 122212678

IUPAC[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
SMILESCC/C(=C(/c1ccccc1)c1ccc(OC(=O)c2ccc[n+](C)c2)cc1)c1ccccc1
InChIInChI=1S/C29H26NO2/c1-3-27(22-11-6-4-7-12-22)28(23-13-8-5-9-14-23)24-16-18-26(19-17-24)32-29(31)25-15-10-20-30(2)21-25/h4-21H,3H2,1-2H3/q+1/b28-27+
InChIKeyBHZPIVFVLJTBHW-BYYHNAKLSA-N
MW420.53 g/mol
LogP6.10
Rot. Bonds6

About [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate

[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 122212678) has the molecular formula C29H26NO2+ and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID122212678
Molecular FormulaC29H26NO2+
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
SMILESCC/C(=C(/c1ccccc1)c1ccc(OC(=O)c2ccc[n+](C)c2)cc1)c1ccccc1
InChIInChI=1S/C29H26NO2/c1-3-27(22-11-6-4-7-12-22)28(23-13-8-5-9-14-23)24-16-18-26(19-17-24)32-29(31)25-15-10-20-30(2)21-25/h4-21H,3H2,1-2H3/q+1/b28-27+
InChIKeyBHZPIVFVLJTBHW-BYYHNAKLSA-N
XLogP6.10
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
CID 86760739
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
CID 12787823
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate (CID 122212678) is [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate is CC/C(=C(/c1ccccc1)c1ccc(OC(=O)c2ccc[n+](C)c2)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is BHZPIVFVLJTBHW-BYYHNAKLSA-N. The full InChI is InChI=1S/C29H26NO2/c1-3-27(22-11-6-4-7-12-22)28(23-13-8-5-9-14-23)24-16-18-26(19-17-24)32-29(31)25-15-10-20-30(2)21-25/h4-21H,3H2,1-2H3/q+1/b28-27+.
What are the key properties of [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate?
[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 122212678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).