2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine

C29H31N2O2+ — CID 23728459

IUPAC2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccccc1/C=C/C=C/c1cccc(/C=C/C=C/c2ccccc2OC)[n+]1CCN
InChIInChI=1S/C29H31N2O2/c1-32-28-20-9-5-14-24(28)12-3-7-16-26-18-11-19-27(31(26)23-22-30)17-8-4-13-25-15-6-10-21-29(25)33-2/h3-21H,22-23,30H2,1-2H3/q+1/b12-3+,13-4+,16-7+,17-8+
InChIKeyCEHWNAAHGDPEQZ-MRACVALQSA-N
MW439.58 g/mol
LogP5.40
Rot. Bonds10

About 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine

2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23728459) has the molecular formula C29H31N2O2+ and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23728459
Molecular FormulaC29H31N2O2+
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccccc1/C=C/C=C/c1cccc(/C=C/C=C/c2ccccc2OC)[n+]1CCN
InChIInChI=1S/C29H31N2O2/c1-32-28-20-9-5-14-24(28)12-3-7-16-26-18-11-19-27(31(26)23-22-30)17-8-4-13-25-15-6-10-21-29(25)33-2/h3-21H,22-23,30H2,1-2H3/q+1/b12-3+,13-4+,16-7+,17-8+
InChIKeyCEHWNAAHGDPEQZ-MRACVALQSA-N
XLogP5.40
TPSA48.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
CID 177481549
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
(E)-1-amino-4-(2-methoxyphenyl)but-3-en-2-ol
CID 102538266
1-(2-fluoroethenyl)-2-methoxybenzene
CID 134862998
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
CID 10709219
1-methoxy-2-(2-methylsulfonylethenyl)benzene
CID 71427432
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
1-[(E)-3,3-dimethylbut-1-enyl]-2-methoxybenzene
CID 10375267
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
CID 102152712
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine (CID 23728459) is 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine is COc1ccccc1/C=C/C=C/c1cccc(/C=C/C=C/c2ccccc2OC)[n+]1CCN.
What is the InChIKey of 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is CEHWNAAHGDPEQZ-MRACVALQSA-N. The full InChI is InChI=1S/C29H31N2O2/c1-32-28-20-9-5-14-24(28)12-3-7-16-26-18-11-19-27(31(26)23-22-30)17-8-4-13-25-15-6-10-21-29(25)33-2/h3-21H,22-23,30H2,1-2H3/q+1/b12-3+,13-4+,16-7+,17-8+.
What are the key properties of 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine?
2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 439.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23728459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).