(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium

C12H18N3O2- — CID 140620869

IUPAC(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium
SMILESCC(C)(C)N(CCc1ccccc1)/[N+]([O-])=N/[O-]
InChIInChI=1S/C12H19N3O2/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/p-1/b15-13-
InChIKeyDOLXPRZUYAPGCB-SQFISAMPSA-M
MW236.29 g/mol
LogP2.70
Rot. Bonds4

About (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium

(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium (PubChem CID 140620869) has the molecular formula C12H18N3O2- and a molecular weight of 236.29 g/mol. Its IUPAC name is (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium
PubChem CID140620869
Molecular FormulaC12H18N3O2-
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium
SMILESCC(C)(C)N(CCc1ccccc1)/[N+]([O-])=N/[O-]
InChIInChI=1S/C12H19N3O2/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/p-1/b15-13-
InChIKeyDOLXPRZUYAPGCB-SQFISAMPSA-M
XLogP2.70
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium?
The IUPAC name of (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium (CID 140620869) is (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium.
What is the SMILES notation for (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium?
The canonical SMILES for (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium is CC(C)(C)N(CCc1ccccc1)/[N+]([O-])=N/[O-].
What is the InChIKey of (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium?
The InChIKey is DOLXPRZUYAPGCB-SQFISAMPSA-M. The full InChI is InChI=1S/C12H19N3O2/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/p-1/b15-13-.
What are the key properties of (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium?
(Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium has a molecular weight of 236.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(2-phenylethyl)amino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 140620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).