diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate

C22H50N2O6S — CID 162353879

IUPACdiazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
SMILESCC(C)(C)OS(=O)(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C18H34O2.C4H10O4S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,3)8-9(5,6)7;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-3H3,(H,5,6,7);2*1H3/b10-9-;;;
InChIKeyBRXCOFDXJWKTKN-BZKIHGKGSA-N
MW470.72 g/mol
LogP5.79
Rot. Bonds16

About diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate

diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate (PubChem CID 162353879) has the molecular formula C22H50N2O6S and a molecular weight of 470.72 g/mol. Its IUPAC name is diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate.

Molecular Properties

Compound Namediazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
PubChem CID162353879
Molecular FormulaC22H50N2O6S
Molecular Weight470.72 g/mol
Exact Mass470.34
IUPAC Namediazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
SMILESCC(C)(C)OS(=O)(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C18H34O2.C4H10O4S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,3)8-9(5,6)7;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-3H3,(H,5,6,7);2*1H3/b10-9-;;;
InChIKeyBRXCOFDXJWKTKN-BZKIHGKGSA-N
XLogP5.79
TPSA179.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

lithium (Z)-octadec-9-enoate
CID 23673654
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate?
The IUPAC name of diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate (CID 162353879) is diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate.
What is the SMILES notation for diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate?
The canonical SMILES for diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate is CC(C)(C)OS(=O)(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate?
The InChIKey is BRXCOFDXJWKTKN-BZKIHGKGSA-N. The full InChI is InChI=1S/C18H34O2.C4H10O4S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,3)8-9(5,6)7;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-3H3,(H,5,6,7);2*1H3/b10-9-;;;.
What are the key properties of diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate?
diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate has a molecular weight of 470.72 g/mol, XLogP of 5.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate is sourced from PubChem (CID 162353879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).