2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone

C20H21Cl2NO6 — CID 149447168

IUPAC2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1OCCCOCCCO2
InChIInChI=1S/C20H21Cl2NO6/c1-26-18-5-4-13(17(24)10-14-15(21)11-23(25)12-16(14)22)19-20(18)29-9-3-7-27-6-2-8-28-19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyYWXHHYDUSRXOHE-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.63
Rot. Bonds4

About 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone (PubChem CID 149447168) has the molecular formula C20H21Cl2NO6 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
PubChem CID149447168
Molecular FormulaC20H21Cl2NO6
Molecular Weight442.30 g/mol
Exact Mass441.07
IUPAC Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1OCCCOCCCO2
InChIInChI=1S/C20H21Cl2NO6/c1-26-18-5-4-13(17(24)10-14-15(21)11-23(25)12-16(14)22)19-20(18)29-9-3-7-27-6-2-8-28-19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyYWXHHYDUSRXOHE-UHFFFAOYSA-N
XLogP3.63
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone?
The IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone (CID 149447168) is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone is COc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1OCCCOCCCO2.
What is the InChIKey of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone?
The InChIKey is YWXHHYDUSRXOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO6/c1-26-18-5-4-13(17(24)10-14-15(21)11-23(25)12-16(14)22)19-20(18)29-9-3-7-27-6-2-8-28-19/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone?
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone has a molecular weight of 442.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone is sourced from PubChem (CID 149447168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).