(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate

C11H16F6N5OP — CID 141398610

IUPAC(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate
SMILESCCN/C=[N+](\C)COn1nnc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H15N5O.F6P/c1-3-12-8-15(2)9-17-16-11-7-5-4-6-10(11)13-14-16;1-7(2,3,4,5)6/h4-8H,3,9H2,1-2H3;/q;-1/p+1
InChIKeyQSTCKLBBJPBTGV-UHFFFAOYSA-O
MW379.25 g/mol
LogP3.48
Rot. Bonds5

About (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate

(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate (PubChem CID 141398610) has the molecular formula C11H16F6N5OP and a molecular weight of 379.25 g/mol. Its IUPAC name is (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate.

Molecular Properties

Compound Name(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate
PubChem CID141398610
Molecular FormulaC11H16F6N5OP
Molecular Weight379.25 g/mol
Exact Mass379.10
IUPAC Name(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate
SMILESCCN/C=[N+](\C)COn1nnc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H15N5O.F6P/c1-3-12-8-15(2)9-17-16-11-7-5-4-6-10(11)13-14-16;1-7(2,3,4,5)6/h4-8H,3,9H2,1-2H3;/q;-1/p+1
InChIKeyQSTCKLBBJPBTGV-UHFFFAOYSA-O
XLogP3.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(benzotriazol-1-yloxy)propan-2-ol
CID 130556874
1-(propan-2-yloxymethoxy)benzotriazole
CID 121265115
[benzotriazol-1-yloxy(piperidin-1-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 11711435
methane;1-methoxybenzotriazole
CID 161160564
N-ethylbenzotriazol-1-amine
CID 89402621
1-[benzotriazol-1-yloxy(propyl)phosphoryl]oxybenzotriazole
CID 67697086
2-(benzotriazol-1-yloxy)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 25369196
1-(oxiran-2-ylmethoxy)benzotriazole
CID 10797780
1-[(4-bromophenyl)methoxy]benzotriazole
CID 2966833
2-(benzotriazol-1-yloxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 47018917
2-(benzotriazol-1-yloxy)-N-benzyl-N-tert-butylacetamide
CID 35932817
ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359

Frequently Asked Questions

What is the IUPAC name of (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate?
The IUPAC name of (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate (CID 141398610) is (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate.
What is the SMILES notation for (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate?
The canonical SMILES for (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate is CCN/C=[N+](\C)COn1nnc2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate?
The InChIKey is QSTCKLBBJPBTGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5O.F6P/c1-3-12-8-15(2)9-17-16-11-7-5-4-6-10(11)13-14-16;1-7(2,3,4,5)6/h4-8H,3,9H2,1-2H3;/q;-1/p+1.
What are the key properties of (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate?
(E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate has a molecular weight of 379.25 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-benzotriazol-1-yloxymethyl-(ethylaminomethylidene)-methylazanium hexafluorophosphate is sourced from PubChem (CID 141398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).