4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate

C15H20N2O2 — CID 15477837

IUPAC4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate
SMILES[O-]c1ccc(O)cc1N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C15H20N2O2/c18-12-6-7-14(19)13(11-12)17-10-4-9-16-8-3-1-2-5-15(16)17/h6-7,11H,1-5,8-10H2,(H-,18,19)
InChIKeyQVEYNFZXEDTWAY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.66
Rot. Bonds1

About 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate

4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate (PubChem CID 15477837) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate.

Molecular Properties

Compound Name4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate
PubChem CID15477837
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate
SMILES[O-]c1ccc(O)cc1N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C15H20N2O2/c18-12-6-7-14(19)13(11-12)17-10-4-9-16-8-3-1-2-5-15(16)17/h6-7,11H,1-5,8-10H2,(H-,18,19)
InChIKeyQVEYNFZXEDTWAY-UHFFFAOYSA-N
XLogP1.66
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate?
The IUPAC name of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate (CID 15477837) is 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate.
What is the SMILES notation for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate?
The canonical SMILES for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate is [O-]c1ccc(O)cc1N1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate?
The InChIKey is QVEYNFZXEDTWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-12-6-7-14(19)13(11-12)17-10-4-9-16-8-3-1-2-5-15(16)17/h6-7,11H,1-5,8-10H2,(H-,18,19).
What are the key properties of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate?
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate has a molecular weight of 260.34 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate is sourced from PubChem (CID 15477837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).