2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C23H25N2O2+ — CID 23757866

IUPAC2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccc(/C=C/c2cc[n+](CCN)cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H25N2O2/c1-26-22-10-9-20(8-7-19-11-14-25(15-12-19)16-13-24)17-23(22)27-18-21-5-3-2-4-6-21/h2-12,14-15,17H,13,16,18,24H2,1H3/q+1/b8-7+
InChIKeySVDZUPZERWRVNL-BQYQJAHWSA-N
MW361.47 g/mol
LogP3.69
Rot. Bonds8

About 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23757866) has the molecular formula C23H25N2O2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23757866
Molecular FormulaC23H25N2O2+
Molecular Weight361.47 g/mol
Exact Mass361.19
IUPAC Name2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccc(/C=C/c2cc[n+](CCN)cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H25N2O2/c1-26-22-10-9-20(8-7-19-11-14-25(15-12-19)16-13-24)17-23(22)27-18-21-5-3-2-4-6-21/h2-12,14-15,17H,13,16,18,24H2,1H3/q+1/b8-7+
InChIKeySVDZUPZERWRVNL-BQYQJAHWSA-N
XLogP3.69
TPSA48.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89191654
2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815955
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
1-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
CID 101267905
5-[(E)-2-(4-ethoxy-3-phenylmethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 166666310
2-methoxy-4-(2-methoxyethenyl)-1-phenylmethoxybenzene
CID 54126247
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4-methyl-1,3-thiazole
CID 9037879
N-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)-N,2-dimethylprop-2-enamide
CID 73443908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23757866) is 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is COc1ccc(/C=C/c2cc[n+](CCN)cc2)cc1OCc1ccccc1.
What is the InChIKey of 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is SVDZUPZERWRVNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H25N2O2/c1-26-22-10-9-20(8-7-19-11-14-25(15-12-19)16-13-24)17-23(22)27-18-21-5-3-2-4-6-21/h2-12,14-15,17H,13,16,18,24H2,1H3/q+1/b8-7+.
What are the key properties of 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 361.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23757866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).