sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride

C5H14N3NaO2 — CID 173077726

IUPACsodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride
SMILESCN([N+]([O-])=NO)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C5H13N3O2.Na.H/c1-5(2,3)7(4)8(10)6-9;;/h9H,1-4H3;;/q;+1;-1
InChIKeyPRHISDCJRZKWFL-UHFFFAOYSA-N
MW171.18 g/mol
LogP-1.90
Rot. Bonds1

About sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride

sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride (PubChem CID 173077726) has the molecular formula C5H14N3NaO2 and a molecular weight of 171.18 g/mol. Its IUPAC name is sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride.

Molecular Properties

Compound Namesodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride
PubChem CID173077726
Molecular FormulaC5H14N3NaO2
Molecular Weight171.18 g/mol
Exact Mass171.10
IUPAC Namesodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride
SMILESCN([N+]([O-])=NO)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C5H13N3O2.Na.H/c1-5(2,3)7(4)8(10)6-9;;/h9H,1-4H3;;/q;+1;-1
InChIKeyPRHISDCJRZKWFL-UHFFFAOYSA-N
XLogP-1.90
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(ethyl)amino]-hydroxyimino-oxidoazanium
CID 172706340
sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride
CID 173440953
(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium
CID 58398702
sodium;[ethyl(propan-2-yl)amino]-hydroxyimino-oxidoazanium;hydride
CID 173036497
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
(Z)-[tert-butyl(methyl)amino]-(4,4-difluorocyclohexyl)oxyimino-oxidoazanium
CID 70675506
(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium
CID 57331120
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264
(Z)-[carboxymethyl(methyl)amino]-hydroxyimino-oxidoazanium
CID 136613646
(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330716
hydroxyimino-[methyl-[3-(methylamino)propyl]amino]-oxidoazanium
CID 135521196

Frequently Asked Questions

What is the IUPAC name of sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride?
The IUPAC name of sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride (CID 173077726) is sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride.
What is the SMILES notation for sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride?
The canonical SMILES for sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride is CN([N+]([O-])=NO)C(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride?
The InChIKey is PRHISDCJRZKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2.Na.H/c1-5(2,3)7(4)8(10)6-9;;/h9H,1-4H3;;/q;+1;-1.
What are the key properties of sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride?
sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride has a molecular weight of 171.18 g/mol, XLogP of -1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride is sourced from PubChem (CID 173077726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).