2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C18H23N2O3+ — CID 23815951

IUPAC2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccc(/C=C/c2cc[n+](CCN)cc2)c(OC)c1OC
InChIInChI=1S/C18H23N2O3/c1-21-16-7-6-15(17(22-2)18(16)23-3)5-4-14-8-11-20(12-9-14)13-10-19/h4-9,11-12H,10,13,19H2,1-3H3/q+1/b5-4+
InChIKeyNDFWIPKTXQEYFI-SNAWJCMRSA-N
MW315.39 g/mol
LogP2.13
Rot. Bonds7

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

2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23815951) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23815951
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCOc1ccc(/C=C/c2cc[n+](CCN)cc2)c(OC)c1OC
InChIInChI=1S/C18H23N2O3/c1-21-16-7-6-15(17(22-2)18(16)23-3)5-4-14-8-11-20(12-9-14)13-10-19/h4-9,11-12H,10,13,19H2,1-3H3/q+1/b5-4+
InChIKeyNDFWIPKTXQEYFI-SNAWJCMRSA-N
XLogP2.13
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23815951) is 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is COc1ccc(/C=C/c2cc[n+](CCN)cc2)c(OC)c1OC.
What is the InChIKey of 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is NDFWIPKTXQEYFI-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23N2O3/c1-21-16-7-6-15(17(22-2)18(16)23-3)5-4-14-8-11-20(12-9-14)13-10-19/h4-9,11-12H,10,13,19H2,1-3H3/q+1/b5-4+.
What are the key properties of 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 315.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23815951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).