2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

C22H24N3+ — CID 23845280

IUPAC2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1cccc(/C=C/c2cc[n+](CCN)c(-c3cc(C)ccn3)c2)c1
InChIInChI=1S/C22H24N3/c1-17-4-3-5-19(14-17)6-7-20-9-12-25(13-10-23)22(16-20)21-15-18(2)8-11-24-21/h3-9,11-12,14-16H,10,13,23H2,1-2H3/q+1/b7-6+
InChIKeyLNFMSFRPBFMVFE-VOTSOKGWSA-N
MW330.46 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (PubChem CID 23845280) has the molecular formula C22H24N3+ and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
PubChem CID23845280
Molecular FormulaC22H24N3+
Molecular Weight330.46 g/mol
Exact Mass330.20
IUPAC Name2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1cccc(/C=C/c2cc[n+](CCN)c(-c3cc(C)ccn3)c2)c1
InChIInChI=1S/C22H24N3/c1-17-4-3-5-19(14-17)6-7-20-9-12-25(13-10-23)22(16-20)21-15-18(2)8-11-24-21/h3-9,11-12,14-16H,10,13,23H2,1-2H3/q+1/b7-6+
InChIKeyLNFMSFRPBFMVFE-VOTSOKGWSA-N
XLogP3.78
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (CID 23845280) is 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is Cc1cccc(/C=C/c2cc[n+](CCN)c(-c3cc(C)ccn3)c2)c1.
What is the InChIKey of 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The InChIKey is LNFMSFRPBFMVFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24N3/c1-17-4-3-5-19(14-17)6-7-20-9-12-25(13-10-23)22(16-20)21-15-18(2)8-11-24-21/h3-9,11-12,14-16H,10,13,23H2,1-2H3/q+1/b7-6+.
What are the key properties of 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine has a molecular weight of 330.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(3-methylphenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23845280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).