[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate

C16H18NO6+ — CID 6334054

IUPAC[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate
SMILESCOC1=CC2=C(COC(C)=O)C(COC(C)=O)=C[N+](=O)C2C=C1
InChIInChI=1S/C16H18NO6/c1-10(18)22-8-12-7-17(20)16-5-4-13(21-3)6-14(16)15(12)9-23-11(2)19/h4-7,16H,8-9H2,1-3H3/q+1
InChIKeyZBIXZOCCPGMQSE-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.55
Rot. Bonds5

About [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate

[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate (PubChem CID 6334054) has the molecular formula C16H18NO6+ and a molecular weight of 320.32 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate
PubChem CID6334054
Molecular FormulaC16H18NO6+
Molecular Weight320.32 g/mol
Exact Mass320.11
IUPAC Name[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate
SMILESCOC1=CC2=C(COC(C)=O)C(COC(C)=O)=C[N+](=O)C2C=C1
InChIInChI=1S/C16H18NO6/c1-10(18)22-8-12-7-17(20)16-5-4-13(21-3)6-14(16)15(12)9-23-11(2)19/h4-7,16H,8-9H2,1-3H3/q+1
InChIKeyZBIXZOCCPGMQSE-UHFFFAOYSA-N
XLogP1.55
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate (CID 6334054) is [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate is COC1=CC2=C(COC(C)=O)C(COC(C)=O)=C[N+](=O)C2C=C1.
What is the InChIKey of [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate?
The InChIKey is ZBIXZOCCPGMQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO6/c1-10(18)22-8-12-7-17(20)16-5-4-13(21-3)6-14(16)15(12)9-23-11(2)19/h4-7,16H,8-9H2,1-3H3/q+1.
What are the key properties of [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate?
[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate has a molecular weight of 320.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate is sourced from PubChem (CID 6334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).