[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide

C13H19BrN2O4 — CID 87397956

IUPAC[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide
SMILESCOC(=O)c1cc(C[N+](C)(C)C)cnc1C(=O)OC.[Br-]
InChIInChI=1S/C13H19N2O4.BrH/c1-15(2,3)8-9-6-10(12(16)18-4)11(14-7-9)13(17)19-5;/h6-7H,8H2,1-5H3;1H/q+1;/p-1
InChIKeyHPXLXXVNESZDSQ-UHFFFAOYSA-M
MW347.21 g/mol
LogP-2.13
Rot. Bonds4

About [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide

[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide (PubChem CID 87397956) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide.

Molecular Properties

Compound Name[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide
PubChem CID87397956
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide
SMILESCOC(=O)c1cc(C[N+](C)(C)C)cnc1C(=O)OC.[Br-]
InChIInChI=1S/C13H19N2O4.BrH/c1-15(2,3)8-9-6-10(12(16)18-4)11(14-7-9)13(17)19-5;/h6-7H,8H2,1-5H3;1H/q+1;/p-1
InChIKeyHPXLXXVNESZDSQ-UHFFFAOYSA-M
XLogP-2.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide?
The IUPAC name of [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide (CID 87397956) is [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide.
What is the SMILES notation for [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide?
The canonical SMILES for [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide is COC(=O)c1cc(C[N+](C)(C)C)cnc1C(=O)OC.[Br-].
What is the InChIKey of [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide?
The InChIKey is HPXLXXVNESZDSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O4.BrH/c1-15(2,3)8-9-6-10(12(16)18-4)11(14-7-9)13(17)19-5;/h6-7H,8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide?
[5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide has a molecular weight of 347.21 g/mol, XLogP of -2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(methoxycarbonyl)-3-pyridinyl]methyl-trimethylazanium bromide is sourced from PubChem (CID 87397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).