7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate

C24H30N2O6S — CID 21036607

IUPAC7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
SMILESCCCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c([O-])c2ccc(C)nc21
InChIInChI=1S/C24H30N2O6S/c1-7-10-26-23-17(9-8-15(2)25-23)20(27)22(24(26)28)33(6)12-11-32-16-13-18(29-3)21(31-5)19(14-16)30-4/h8-9,13-14H,7,10-12H2,1-6H3
InChIKeyBZOMOLVUBCJMMZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.90
Rot. Bonds10

About 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate

7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate (PubChem CID 21036607) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate.

Molecular Properties

Compound Name7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
PubChem CID21036607
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
SMILESCCCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c([O-])c2ccc(C)nc21
InChIInChI=1S/C24H30N2O6S/c1-7-10-26-23-17(9-8-15(2)25-23)20(27)22(24(26)28)33(6)12-11-32-16-13-18(29-3)21(31-5)19(14-16)30-4/h8-9,13-14H,7,10-12H2,1-6H3
InChIKeyBZOMOLVUBCJMMZ-UHFFFAOYSA-N
XLogP2.90
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706109
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706101
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
CID 54706102
[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706110
(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706105
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 5022427
1-[3-(3,4,5-trimethoxyphenoxy)propyl]indole
CID 141115136
2-oxo-3-phenyliodonio-1-[(3,4,5-trimethoxyphenyl)methyl]-1,8-naphthyridin-4-olate
CID 87903496
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 3163018
5-methoxy-1-methyl-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 18567251
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate?
The IUPAC name of 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate (CID 21036607) is 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate.
What is the SMILES notation for 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate?
The canonical SMILES for 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate is CCCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c([O-])c2ccc(C)nc21.
What is the InChIKey of 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate?
The InChIKey is BZOMOLVUBCJMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-7-10-26-23-17(9-8-15(2)25-23)20(27)22(24(26)28)33(6)12-11-32-16-13-18(29-3)21(31-5)19(14-16)30-4/h8-9,13-14H,7,10-12H2,1-6H3.
What are the key properties of 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate?
7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate has a molecular weight of 474.58 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate is sourced from PubChem (CID 21036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).