[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol

C16H20N2O2+2 — CID 129010811

IUPAC[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol
SMILESOCc1cc[n+](C/C=C/C[n+]2ccc(CO)cc2)cc1
InChIInChI=1S/C16H20N2O2/c19-13-15-3-9-17(10-4-15)7-1-2-8-18-11-5-16(14-20)6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/q+2/b2-1+
InChIKeySUMBRRALJCYXGN-OWOJBTEDSA-N
MW272.35 g/mol
LogP0.50
Rot. Bonds6

About [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol

[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol (PubChem CID 129010811) has the molecular formula C16H20N2O2+2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol
PubChem CID129010811
Molecular FormulaC16H20N2O2+2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol
SMILESOCc1cc[n+](C/C=C/C[n+]2ccc(CO)cc2)cc1
InChIInChI=1S/C16H20N2O2/c19-13-15-3-9-17(10-4-15)7-1-2-8-18-11-5-16(14-20)6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/q+2/b2-1+
InChIKeySUMBRRALJCYXGN-OWOJBTEDSA-N
XLogP0.50
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.50
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-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol?
The IUPAC name of [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol (CID 129010811) is [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol.
What is the SMILES notation for [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol?
The canonical SMILES for [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol is OCc1cc[n+](C/C=C/C[n+]2ccc(CO)cc2)cc1.
What is the InChIKey of [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol?
The InChIKey is SUMBRRALJCYXGN-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-13-15-3-9-17(10-4-15)7-1-2-8-18-11-5-16(14-20)6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/q+2/b2-1+.
What are the key properties of [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol?
[1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol has a molecular weight of 272.35 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-[4-(hydroxymethyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methanol is sourced from PubChem (CID 129010811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).