1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine

C14H18N4+2 — CID 6062243

IUPAC1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine
SMILESNc1cc[n+](C/C=C/C[n+]2ccc(N)cc2)cc1
InChIInChI=1S/C14H16N4/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18/h1-6,9-12,15-16H,7-8H2/p+2/b2-1+
InChIKeyVIXACWFLBMLRBL-OWOJBTEDSA-P
MW242.33 g/mol
LogP0.68
Rot. Bonds4

About 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine

1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine (PubChem CID 6062243) has the molecular formula C14H18N4+2 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine
PubChem CID6062243
Molecular FormulaC14H18N4+2
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine
SMILESNc1cc[n+](C/C=C/C[n+]2ccc(N)cc2)cc1
InChIInChI=1S/C14H16N4/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18/h1-6,9-12,15-16H,7-8H2/p+2/b2-1+
InChIKeyVIXACWFLBMLRBL-OWOJBTEDSA-P
XLogP0.68
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine?
The IUPAC name of 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine (CID 6062243) is 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine.
What is the SMILES notation for 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine?
The canonical SMILES for 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine is Nc1cc[n+](C/C=C/C[n+]2ccc(N)cc2)cc1.
What is the InChIKey of 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine?
The InChIKey is VIXACWFLBMLRBL-OWOJBTEDSA-P. The full InChI is InChI=1S/C14H16N4/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18/h1-6,9-12,15-16H,7-8H2/p+2/b2-1+.
What are the key properties of 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine?
1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine has a molecular weight of 242.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 6062243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).