bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate

C22H32N10O6S — CID 162236049

IUPACbis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
SMILESCN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C11H16N5O.H2O4S/c2*1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-5(2,3)4/h2*5-8H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyDXPBRWJPGBSMSC-UHFFFAOYSA-L
MW564.63 g/mol
LogP-1.24
Rot. Bonds2

About bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate

bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate (PubChem CID 162236049) has the molecular formula C22H32N10O6S and a molecular weight of 564.63 g/mol. Its IUPAC name is bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate.

Molecular Properties

Compound Namebis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
PubChem CID162236049
Molecular FormulaC22H32N10O6S
Molecular Weight564.63 g/mol
Exact Mass564.22
IUPAC Namebis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
SMILESCN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C11H16N5O.H2O4S/c2*1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-5(2,3)4/h2*5-8H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyDXPBRWJPGBSMSC-UHFFFAOYSA-L
XLogP-1.24
TPSA172.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
CID 139908875
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 87275340
[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 42552931
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
CID 118577897
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 22645378

Frequently Asked Questions

What is the IUPAC name of bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate?
The IUPAC name of bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate (CID 162236049) is bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate.
What is the SMILES notation for bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate?
The canonical SMILES for bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate is CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate?
The InChIKey is DXPBRWJPGBSMSC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16N5O.H2O4S/c2*1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-5(2,3)4/h2*5-8H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate?
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate has a molecular weight of 564.63 g/mol, XLogP of -1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate is sourced from PubChem (CID 162236049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).