N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine

C13H14N3+ — CID 5475002

IUPACN-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine
SMILESC[n+]1ccc(/C=C/Nc2ccccn2)cc1
InChIInChI=1S/C13H13N3/c1-16-10-6-12(7-11-16)5-9-15-13-4-2-3-8-14-13/h2-11H,1H3/p+1
InChIKeyAIGRLCMIORQJQO-UHFFFAOYSA-O
MW212.28 g/mol
LogP1.99
Rot. Bonds3

About N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine

N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine (PubChem CID 5475002) has the molecular formula C13H14N3+ and a molecular weight of 212.28 g/mol. Its IUPAC name is N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine
PubChem CID5475002
Molecular FormulaC13H14N3+
Molecular Weight212.28 g/mol
Exact Mass212.12
IUPAC NameN-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine
SMILESC[n+]1ccc(/C=C/Nc2ccccn2)cc1
InChIInChI=1S/C13H13N3/c1-16-10-6-12(7-11-16)5-9-15-13-4-2-3-8-14-13/h2-11H,1H3/p+1
InChIKeyAIGRLCMIORQJQO-UHFFFAOYSA-O
XLogP1.99
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine?
The IUPAC name of N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine (CID 5475002) is N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine.
What is the SMILES notation for N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine?
The canonical SMILES for N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine is C[n+]1ccc(/C=C/Nc2ccccn2)cc1.
What is the InChIKey of N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine?
The InChIKey is AIGRLCMIORQJQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N3/c1-16-10-6-12(7-11-16)5-9-15-13-4-2-3-8-14-13/h2-11H,1H3/p+1.
What are the key properties of N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine?
N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine has a molecular weight of 212.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-2-amine is sourced from PubChem (CID 5475002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).