sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride

C12H20N3NaO2 — CID 173440953

IUPACsodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride
SMILESCC(C)(C)N(CCc1ccccc1)[N+]([O-])=NO.[H-].[Na+]
InChIInChI=1S/C12H19N3O2.Na.H/c1-12(2,3)14(15(17)13-16)10-9-11-7-5-4-6-8-11;;/h4-8,16H,9-10H2,1-3H3;;/q;+1;-1
InChIKeyBIYMUSHWHFHVNC-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.29
Rot. Bonds4

About sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride

sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride (PubChem CID 173440953) has the molecular formula C12H20N3NaO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride.

Molecular Properties

Compound Namesodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride
PubChem CID173440953
Molecular FormulaC12H20N3NaO2
Molecular Weight261.30 g/mol
Exact Mass261.15
IUPAC Namesodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride
SMILESCC(C)(C)N(CCc1ccccc1)[N+]([O-])=NO.[H-].[Na+]
InChIInChI=1S/C12H19N3O2.Na.H/c1-12(2,3)14(15(17)13-16)10-9-11-7-5-4-6-8-11;;/h4-8,16H,9-10H2,1-3H3;;/q;+1;-1
InChIKeyBIYMUSHWHFHVNC-UHFFFAOYSA-N
XLogP-0.29
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride?
The IUPAC name of sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride (CID 173440953) is sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride.
What is the SMILES notation for sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride?
The canonical SMILES for sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride is CC(C)(C)N(CCc1ccccc1)[N+]([O-])=NO.[H-].[Na+].
What is the InChIKey of sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride?
The InChIKey is BIYMUSHWHFHVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.Na.H/c1-12(2,3)14(15(17)13-16)10-9-11-7-5-4-6-8-11;;/h4-8,16H,9-10H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride?
sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride has a molecular weight of 261.30 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[tert-butyl(2-phenylethyl)amino]-hydroxyimino-oxidoazanium;hydride is sourced from PubChem (CID 173440953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).