tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)

C15H39Cl2N5O5 — CID 141226977

IUPACtetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1nccc(Cl)c1Cl.[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C6H3Cl2NO2.3C3H7O.4H3N/c7-3-1-2-9-5(4(3)8)6(10)11;3*1-3(2)4;;;;/h1-2H,(H,10,11);3*3H,1-2H3;4*1H3/q;3*-1;;;;/p+3
InChIKeyMCLNSDPMIZSFKM-UHFFFAOYSA-Q
MW440.41 g/mol
LogP1.52
Rot. Bonds1

About tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)

tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate) (PubChem CID 141226977) has the molecular formula C15H39Cl2N5O5 and a molecular weight of 440.41 g/mol. Its IUPAC name is tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate).

Molecular Properties

Compound Nametetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)
PubChem CID141226977
Molecular FormulaC15H39Cl2N5O5
Molecular Weight440.41 g/mol
Exact Mass439.23
IUPAC Nametetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1nccc(Cl)c1Cl.[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C6H3Cl2NO2.3C3H7O.4H3N/c7-3-1-2-9-5(4(3)8)6(10)11;3*1-3(2)4;;;;/h1-2H,(H,10,11);3*3H,1-2H3;4*1H3/q;3*-1;;;;/p+3
InChIKeyMCLNSDPMIZSFKM-UHFFFAOYSA-Q
XLogP1.52
TPSA268.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloropyridine-2-carboxylate;triethylazanium
CID 141267432
3,4-dichloropyridine-2-carboxylic acid;hydrate
CID 141213155
3,4-dichloro-N-ethylpyridine-2-carboxamide
CID 123182063
3,4-dichloro-2-prop-1-en-2-ylpyridine
CID 19901328
diazanium;3-chloropyridine-2-carboxylate;ethanolate
CID 141333472
3,4-dichloropyridine-2-carboxylic acid;O-ethylhydroxylamine
CID 175064916
4-chloro-3-methylpyridine-2-carboxylic acid;ethane
CID 143215962
N-[2-[(4-chloro-3-methylpyridine-2-carbonyl)amino]ethyl]carbamate
CID 21297320
4-amino-3-chloropyridine-2-carboxylate;2-hydroxyethyl(trimethyl)azanium
CID 141408842
3-[(2S)-butan-2-yl]-4-chloropyridine-2-carboxamide
CID 155713883
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932
4-chloropyridine-2,3-dicarboxylic acid;hydrate
CID 141172424

Frequently Asked Questions

What is the IUPAC name of tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)?
The IUPAC name of tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate) (CID 141226977) is tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate).
What is the SMILES notation for tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)?
The canonical SMILES for tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate) is CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1nccc(Cl)c1Cl.[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)?
The InChIKey is MCLNSDPMIZSFKM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C6H3Cl2NO2.3C3H7O.4H3N/c7-3-1-2-9-5(4(3)8)6(10)11;3*1-3(2)4;;;;/h1-2H,(H,10,11);3*3H,1-2H3;4*1H3/q;3*-1;;;;/p+3.
What are the key properties of tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)?
tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate) has a molecular weight of 440.41 g/mol, XLogP of 1.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate) is sourced from PubChem (CID 141226977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).