[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate

C23H23NO7 — CID 19006246

IUPAC[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate
SMILESCOc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccc[n+]([O-])c3)c2cc1OC
InChIInChI=1S/C23H23NO7/c1-14(25)30-12-18-8-17-9-21(28-3)22(29-4)10-19(17)23(20(18)13-31-15(2)26)16-6-5-7-24(27)11-16/h5-11H,12-13H2,1-4H3
InChIKeyQJZODMBDYQWHNJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.28
Rot. Bonds7

About [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate

[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate (PubChem CID 19006246) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate
PubChem CID19006246
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate
SMILESCOc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccc[n+]([O-])c3)c2cc1OC
InChIInChI=1S/C23H23NO7/c1-14(25)30-12-18-8-17-9-21(28-3)22(29-4)10-19(17)23(20(18)13-31-15(2)26)16-6-5-7-24(27)11-16/h5-11H,12-13H2,1-4H3
InChIKeyQJZODMBDYQWHNJ-UHFFFAOYSA-N
XLogP3.28
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate (CID 19006246) is [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate is COc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccc[n+]([O-])c3)c2cc1OC.
What is the InChIKey of [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate?
The InChIKey is QJZODMBDYQWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-14(25)30-12-18-8-17-9-21(28-3)22(29-4)10-19(17)23(20(18)13-31-15(2)26)16-6-5-7-24(27)11-16/h5-11H,12-13H2,1-4H3.
What are the key properties of [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate?
[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate has a molecular weight of 425.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate is sourced from PubChem (CID 19006246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).