[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide

C23H28BrNO5 — CID 19605910

IUPAC[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C23H28NO5.BrH/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18;/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyFMIAIHKOEDJKBZ-UHFFFAOYSA-M
MW478.38 g/mol
LogP0.33
Rot. Bonds4

About [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide

[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide (PubChem CID 19605910) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide.

Molecular Properties

Compound Name[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide
PubChem CID19605910
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C23H28NO5.BrH/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18;/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyFMIAIHKOEDJKBZ-UHFFFAOYSA-M
XLogP0.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide?
The IUPAC name of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide (CID 19605910) is [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide.
What is the SMILES notation for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide?
The canonical SMILES for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide is CC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2.[Br-].
What is the InChIKey of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide?
The InChIKey is FMIAIHKOEDJKBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28NO5.BrH/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18;/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide?
[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide has a molecular weight of 478.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate bromide is sourced from PubChem (CID 19605910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).