[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide

C17H21BrN2O8 — CID 14457248

IUPAC[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide
SMILESCC(=O)OC1COC([n+]2cccc(C(N)=O)c2)C(OC(C)=O)C1OC(C)=O.[Br-]
InChIInChI=1S/C17H20N2O8.BrH/c1-9(20)25-13-8-24-17(19-6-4-5-12(7-19)16(18)23)15(27-11(3)22)14(13)26-10(2)21;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H
InChIKeyRBPUNVXPJQEYPN-UHFFFAOYSA-N
MW461.27 g/mol
LogP-3.60
Rot. Bonds5

About [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide

[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide (PubChem CID 14457248) has the molecular formula C17H21BrN2O8 and a molecular weight of 461.27 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide
PubChem CID14457248
Molecular FormulaC17H21BrN2O8
Molecular Weight461.27 g/mol
Exact Mass460.05
IUPAC Name[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide
SMILESCC(=O)OC1COC([n+]2cccc(C(N)=O)c2)C(OC(C)=O)C1OC(C)=O.[Br-]
InChIInChI=1S/C17H20N2O8.BrH/c1-9(20)25-13-8-24-17(19-6-4-5-12(7-19)16(18)23)15(27-11(3)22)14(13)26-10(2)21;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H
InChIKeyRBPUNVXPJQEYPN-UHFFFAOYSA-N
XLogP-3.60
TPSA135.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 5-3.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide?
The IUPAC name of [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide (CID 14457248) is [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide.
What is the SMILES notation for [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide?
The canonical SMILES for [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide is CC(=O)OC1COC([n+]2cccc(C(N)=O)c2)C(OC(C)=O)C1OC(C)=O.[Br-].
What is the InChIKey of [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide?
The InChIKey is RBPUNVXPJQEYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8.BrH/c1-9(20)25-13-8-24-17(19-6-4-5-12(7-19)16(18)23)15(27-11(3)22)14(13)26-10(2)21;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H.
What are the key properties of [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide?
[4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide has a molecular weight of 461.27 g/mol, XLogP of -3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(3-carbamoylpyridin-1-ium-1-yl)oxan-3-yl] acetate bromide is sourced from PubChem (CID 14457248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).