2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

C29H26N3+ — CID 23787833

IUPAC2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1ccnc(-c2cc(/C=C/c3c4ccccc4cc4ccccc34)cc[n+]2CCN)c1
InChIInChI=1S/C29H26N3/c1-21-12-15-31-28(18-21)29-19-22(13-16-32(29)17-14-30)10-11-27-25-8-4-2-6-23(25)20-24-7-3-5-9-26(24)27/h2-13,15-16,18-20H,14,17,30H2,1H3/q+1/b11-10+
InChIKeyQPXYIIVWLXAVGZ-ZHACJKMWSA-N
MW416.55 g/mol
LogP5.78
Rot. Bonds5

About 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (PubChem CID 23787833) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
PubChem CID23787833
Molecular FormulaC29H26N3+
Molecular Weight416.55 g/mol
Exact Mass416.21
IUPAC Name2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1ccnc(-c2cc(/C=C/c3c4ccccc4cc4ccccc34)cc[n+]2CCN)c1
InChIInChI=1S/C29H26N3/c1-21-12-15-31-28(18-21)29-19-22(13-16-32(29)17-14-30)10-11-27-25-8-4-2-6-23(25)20-24-7-3-5-9-26(24)27/h2-13,15-16,18-20H,14,17,30H2,1H3/q+1/b11-10+
InChIKeyQPXYIIVWLXAVGZ-ZHACJKMWSA-N
XLogP5.78
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (CID 23787833) is 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is Cc1ccnc(-c2cc(/C=C/c3c4ccccc4cc4ccccc34)cc[n+]2CCN)c1.
What is the InChIKey of 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The InChIKey is QPXYIIVWLXAVGZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H26N3/c1-21-12-15-31-28(18-21)29-19-22(13-16-32(29)17-14-30)10-11-27-25-8-4-2-6-23(25)20-24-7-3-5-9-26(24)27/h2-13,15-16,18-20H,14,17,30H2,1H3/q+1/b11-10+.
What are the key properties of 2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine has a molecular weight of 416.55 g/mol, XLogP of 5.78, 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-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23787833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).