2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C25H27N2O2+ — CID 23815955

IUPAC2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESC=Cc1cccc(/C=C/c2ccc(OC)c(OCc3ccccc3)c2)[n+]1CCN
InChIInChI=1S/C25H27N2O2/c1-3-22-10-7-11-23(27(22)17-16-26)14-12-20-13-15-24(28-2)25(18-20)29-19-21-8-5-4-6-9-21/h3-15,18H,1,16-17,19,26H2,2H3/q+1/b14-12+
InChIKeyIKXYXXHZHCZRBX-WYMLVPIESA-N
MW387.50 g/mol
LogP4.33
Rot. Bonds9

About 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23815955) has the molecular formula C25H27N2O2+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23815955
Molecular FormulaC25H27N2O2+
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Name2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESC=Cc1cccc(/C=C/c2ccc(OC)c(OCc3ccccc3)c2)[n+]1CCN
InChIInChI=1S/C25H27N2O2/c1-3-22-10-7-11-23(27(22)17-16-26)14-12-20-13-15-24(28-2)25(18-20)29-19-21-8-5-4-6-9-21/h3-15,18H,1,16-17,19,26H2,2H3/q+1/b14-12+
InChIKeyIKXYXXHZHCZRBX-WYMLVPIESA-N
XLogP4.33
TPSA48.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.33
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
2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757866
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
2-methoxy-4-(2-methoxyethenyl)-1-phenylmethoxybenzene
CID 54126247
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
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
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
(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-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-N-phenylaniline
CID 4065737

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23815955) is 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is C=Cc1cccc(/C=C/c2ccc(OC)c(OCc3ccccc3)c2)[n+]1CCN.
What is the InChIKey of 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is IKXYXXHZHCZRBX-WYMLVPIESA-N. The full InChI is InChI=1S/C25H27N2O2/c1-3-22-10-7-11-23(27(22)17-16-26)14-12-20-13-15-24(28-2)25(18-20)29-19-21-8-5-4-6-9-21/h3-15,18H,1,16-17,19,26H2,2H3/q+1/b14-12+.
What are the key properties of 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 387.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-6-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23815955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).