sodium;tributyl(methyl)azanium;azide;hydrochloride

C13H31ClN4Na+ — CID 173321866

IUPACsodium;tributyl(methyl)azanium;azide;hydrochloride
SMILESCCCC[N+](C)(CCCC)CCCC.Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H30N.ClH.N3.Na/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;;1-3-2;/h5-13H2,1-4H3;1H;;/q+1;;-1;+1
InChIKeyIWXVNOZAQXXQDP-UHFFFAOYSA-N
MW301.86 g/mol
LogP2.13
Rot. Bonds9

About sodium;tributyl(methyl)azanium;azide;hydrochloride

sodium;tributyl(methyl)azanium;azide;hydrochloride (PubChem CID 173321866) has the molecular formula C13H31ClN4Na+ and a molecular weight of 301.86 g/mol. Its IUPAC name is sodium;tributyl(methyl)azanium;azide;hydrochloride.

Molecular Properties

Compound Namesodium;tributyl(methyl)azanium;azide;hydrochloride
PubChem CID173321866
Molecular FormulaC13H31ClN4Na+
Molecular Weight301.86 g/mol
Exact Mass301.21
IUPAC Namesodium;tributyl(methyl)azanium;azide;hydrochloride
SMILESCCCC[N+](C)(CCCC)CCCC.Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H30N.ClH.N3.Na/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;;1-3-2;/h5-13H2,1-4H3;1H;;/q+1;;-1;+1
InChIKeyIWXVNOZAQXXQDP-UHFFFAOYSA-N
XLogP2.13
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
methyl(trioctyl)azanium;hydrochloride
CID 174428259
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of sodium;tributyl(methyl)azanium;azide;hydrochloride?
The IUPAC name of sodium;tributyl(methyl)azanium;azide;hydrochloride (CID 173321866) is sodium;tributyl(methyl)azanium;azide;hydrochloride.
What is the SMILES notation for sodium;tributyl(methyl)azanium;azide;hydrochloride?
The canonical SMILES for sodium;tributyl(methyl)azanium;azide;hydrochloride is CCCC[N+](C)(CCCC)CCCC.Cl.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;tributyl(methyl)azanium;azide;hydrochloride?
The InChIKey is IWXVNOZAQXXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N.ClH.N3.Na/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;;1-3-2;/h5-13H2,1-4H3;1H;;/q+1;;-1;+1.
What are the key properties of sodium;tributyl(methyl)azanium;azide;hydrochloride?
sodium;tributyl(methyl)azanium;azide;hydrochloride has a molecular weight of 301.86 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tributyl(methyl)azanium;azide;hydrochloride is sourced from PubChem (CID 173321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).