benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate

C18H22F6N6O4P2 — CID 175527001

IUPACbenzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C1CCCN1[P+](On1nnc2ccccc21)(N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C18H22N6O4P.F6P/c25-16-8-3-11-21(16)29(22-12-4-9-17(22)26,23-13-5-10-18(23)27)28-24-15-7-2-1-6-14(15)19-20-24;1-7(2,3,4,5)6/h1-2,6-7H,3-5,8-13H2;/q+1;-1
InChIKeyDQCNCLHATJDTFD-UHFFFAOYSA-N
MW562.35 g/mol
LogP4.79
Rot. Bonds5

About benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate

benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate (PubChem CID 175527001) has the molecular formula C18H22F6N6O4P2 and a molecular weight of 562.35 g/mol. Its IUPAC name is benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate.

Molecular Properties

Compound Namebenzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
PubChem CID175527001
Molecular FormulaC18H22F6N6O4P2
Molecular Weight562.35 g/mol
Exact Mass562.11
IUPAC Namebenzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C1CCCN1[P+](On1nnc2ccccc21)(N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C18H22N6O4P.F6P/c25-16-8-3-11-21(16)29(22-12-4-9-17(22)26,23-13-5-10-18(23)27)28-24-15-7-2-1-6-14(15)19-20-24;1-7(2,3,4,5)6/h1-2,6-7H,3-5,8-13H2;/q+1;-1
InChIKeyDQCNCLHATJDTFD-UHFFFAOYSA-N
XLogP4.79
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate?
The IUPAC name of benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate (CID 175527001) is benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate.
What is the SMILES notation for benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate?
The canonical SMILES for benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C1CCCN1[P+](On1nnc2ccccc21)(N1CCCC1=O)N1CCCC1=O.
What is the InChIKey of benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate?
The InChIKey is DQCNCLHATJDTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4P.F6P/c25-16-8-3-11-21(16)29(22-12-4-9-17(22)26,23-13-5-10-18(23)27)28-24-15-7-2-1-6-14(15)19-20-24;1-7(2,3,4,5)6/h1-2,6-7H,3-5,8-13H2;/q+1;-1.
What are the key properties of benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate?
benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate has a molecular weight of 562.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate is sourced from PubChem (CID 175527001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).