dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate

C13H18F6N5OP — CID 11304280

IUPACdimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate
SMILESC[N+](C)=C(N1CCCC1)n1n[n+]([O-])c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H18N5O.F6P/c1-15(2)13(16-9-5-6-10-16)17-11-7-3-4-8-12(11)18(19)14-17;1-7(2,3,4,5)6/h3-4,7-8H,5-6,9-10H2,1-2H3;/q+1;-1
InChIKeyGMBRFVJPBNXBHS-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.62
Rot. Bonds

About dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate

dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate (PubChem CID 11304280) has the molecular formula C13H18F6N5OP and a molecular weight of 405.28 g/mol. Its IUPAC name is dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate.

Molecular Properties

Compound Namedimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate
PubChem CID11304280
Molecular FormulaC13H18F6N5OP
Molecular Weight405.28 g/mol
Exact Mass405.12
IUPAC Namedimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate
SMILESC[N+](C)=C(N1CCCC1)n1n[n+]([O-])c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H18N5O.F6P/c1-15(2)13(16-9-5-6-10-16)17-11-7-3-4-8-12(11)18(19)14-17;1-7(2,3,4,5)6/h3-4,7-8H,5-6,9-10H2,1-2H3;/q+1;-1
InChIKeyGMBRFVJPBNXBHS-UHFFFAOYSA-N
XLogP3.62
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate?
The IUPAC name of dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate (CID 11304280) is dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate.
What is the SMILES notation for dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate?
The canonical SMILES for dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate is C[N+](C)=C(N1CCCC1)n1n[n+]([O-])c2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate?
The InChIKey is GMBRFVJPBNXBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O.F6P/c1-15(2)13(16-9-5-6-10-16)17-11-7-3-4-8-12(11)18(19)14-17;1-7(2,3,4,5)6/h3-4,7-8H,5-6,9-10H2,1-2H3;/q+1;-1.
What are the key properties of dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate?
dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate has a molecular weight of 405.28 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3-oxidobenzotriazol-3-ium-1-yl)-pyrrolidin-1-ylmethylidene]azanium hexafluorophosphate is sourced from PubChem (CID 11304280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).