potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium

C12H19BrKN3O2+2 — CID 71496237

IUPACpotassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium
SMILESC[N+](C)(C)NCCCOC(=O)c1cncc(Br)c1.[K+]
InChIInChI=1S/C12H19BrN3O2.K/c1-16(2,3)15-5-4-6-18-12(17)10-7-11(13)9-14-8-10;/h7-9,15H,4-6H2,1-3H3;/q2*+1
InChIKeyHOKXCEORFJDIMO-UHFFFAOYSA-N
MW356.31 g/mol
LogP-1.39
Rot. Bonds6

About potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium

potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium (PubChem CID 71496237) has the molecular formula C12H19BrKN3O2+2 and a molecular weight of 356.31 g/mol. Its IUPAC name is potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium.

Molecular Properties

Compound Namepotassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium
PubChem CID71496237
Molecular FormulaC12H19BrKN3O2+2
Molecular Weight356.31 g/mol
Exact Mass355.03
IUPAC Namepotassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium
SMILESC[N+](C)(C)NCCCOC(=O)c1cncc(Br)c1.[K+]
InChIInChI=1S/C12H19BrN3O2.K/c1-16(2,3)15-5-4-6-18-12(17)10-7-11(13)9-14-8-10;/h7-9,15H,4-6H2,1-3H3;/q2*+1
InChIKeyHOKXCEORFJDIMO-UHFFFAOYSA-N
XLogP-1.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dioctyl pyridine-3,5-dicarboxylate
CID 102176297
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
5-bromo-N-(3-propoxypropyl)pyridine-3-carboxamide
CID 82944503
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
5-bromo-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 43600789
5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2488868
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
propyl 5-hydroxypyridine-3-carboxylate
CID 63851362

Frequently Asked Questions

What is the IUPAC name of potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium?
The IUPAC name of potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium (CID 71496237) is potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium.
What is the SMILES notation for potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium?
The canonical SMILES for potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium is C[N+](C)(C)NCCCOC(=O)c1cncc(Br)c1.[K+].
What is the InChIKey of potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium?
The InChIKey is HOKXCEORFJDIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN3O2.K/c1-16(2,3)15-5-4-6-18-12(17)10-7-11(13)9-14-8-10;/h7-9,15H,4-6H2,1-3H3;/q2*+1.
What are the key properties of potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium?
potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium has a molecular weight of 356.31 g/mol, XLogP of -1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-(5-bromopyridine-3-carbonyl)oxypropylamino]-trimethylazanium is sourced from PubChem (CID 71496237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).