2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium

C21H25N2O5+ — CID 176645114

IUPAC2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium
SMILESCc1c(C#Cc2ccc(OCC[NH3+])cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24)/p+1
InChIKeyQJFQXORNKYIPMH-UHFFFAOYSA-O
MW385.44 g/mol
LogP0.50
Rot. Bonds6

About 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium

2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium (PubChem CID 176645114) has the molecular formula C21H25N2O5+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium.

Molecular Properties

Compound Name2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium
PubChem CID176645114
Molecular FormulaC21H25N2O5+
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium
SMILESCc1c(C#Cc2ccc(OCC[NH3+])cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24)/p+1
InChIKeyQJFQXORNKYIPMH-UHFFFAOYSA-O
XLogP0.50
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium?
The IUPAC name of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium (CID 176645114) is 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium.
What is the SMILES notation for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium?
The canonical SMILES for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium is Cc1c(C#Cc2ccc(OCC[NH3+])cc2)[nH]c(OCC2COCCO2)cc1=O.
What is the InChIKey of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium?
The InChIKey is QJFQXORNKYIPMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24)/p+1.
What are the key properties of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium?
2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium has a molecular weight of 385.44 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium is sourced from PubChem (CID 176645114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).