(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium

C12H27N3O3 — CID 58398702

IUPAC(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium
SMILESCN(/[N+]([O-])=N/OCCCCC(C)(C)O)C(C)(C)C
InChIInChI=1S/C12H27N3O3/c1-11(2,3)14(6)15(17)13-18-10-8-7-9-12(4,5)16/h16H,7-10H2,1-6H3/b15-13-
InChIKeyQCHKABALCPAPCJ-SQFISAMPSA-N
MW261.37 g/mol
LogP2.47
Rot. Bonds7

About (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium

(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium (PubChem CID 58398702) has the molecular formula C12H27N3O3 and a molecular weight of 261.37 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium
PubChem CID58398702
Molecular FormulaC12H27N3O3
Molecular Weight261.37 g/mol
Exact Mass261.21
IUPAC Name(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium
SMILESCN(/[N+]([O-])=N/OCCCCC(C)(C)O)C(C)(C)C
InChIInChI=1S/C12H27N3O3/c1-11(2,3)14(6)15(17)13-18-10-8-7-9-12(4,5)16/h16H,7-10H2,1-6H3/b15-13-
InChIKeyQCHKABALCPAPCJ-SQFISAMPSA-N
XLogP2.47
TPSA71.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

sodium;[tert-butyl(methyl)amino]-hydroxyimino-oxidoazanium;hydride
CID 173077726
2-methyldodecan-2-ol
CID 547702
6,6-dimethylheptyl nitrate
CID 58979754
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
14-hydroxy-14-methylpentadecanoic acid
CID 548142
2,10-dimethylundec-10-en-2-ol
CID 170848213
9-bromo-2-methylnonan-2-ol
CID 139625731
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
2-methyl-6-(oxiran-2-ylmethoxy)hexan-2-ol;zirconium
CID 87744459
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
gold;2-methylhexan-2-ol
CID 18513333

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium?
The IUPAC name of (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium (CID 58398702) is (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium is CN(/[N+]([O-])=N/OCCCCC(C)(C)O)C(C)(C)C.
What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium?
The InChIKey is QCHKABALCPAPCJ-SQFISAMPSA-N. The full InChI is InChI=1S/C12H27N3O3/c1-11(2,3)14(6)15(17)13-18-10-8-7-9-12(4,5)16/h16H,7-10H2,1-6H3/b15-13-.
What are the key properties of (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium?
(Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium has a molecular weight of 261.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(methyl)amino]-(5-hydroxy-5-methylhexoxy)imino-oxidoazanium is sourced from PubChem (CID 58398702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).