tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate

C54H84N18O7P4 — CID 158267543

IUPACtris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/3C18H28N6OP.H3O4P/c3*1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-5(2,3)4/h3*1-2,9-10H,3-8,11-16H2;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyGIQDHIDOXAIHLG-UHFFFAOYSA-K
MW1221.28 g/mol
LogP5.65
Rot. Bonds15

About tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate

tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate (PubChem CID 158267543) has the molecular formula C54H84N18O7P4 and a molecular weight of 1221.28 g/mol. Its IUPAC name is tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate.

Molecular Properties

Compound Nametris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate
PubChem CID158267543
Molecular FormulaC54H84N18O7P4
Molecular Weight1221.28 g/mol
Exact Mass1220.57
IUPAC Nametris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/3C18H28N6OP.H3O4P/c3*1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-5(2,3)4/h3*1-2,9-10H,3-8,11-16H2;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyGIQDHIDOXAIHLG-UHFFFAOYSA-K
XLogP5.65
TPSA235.23 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.28
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate?
The IUPAC name of tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate (CID 158267543) is tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate.
What is the SMILES notation for tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate?
The canonical SMILES for tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate is O=P([O-])([O-])[O-].c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.
What is the InChIKey of tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate?
The InChIKey is GIQDHIDOXAIHLG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H28N6OP.H3O4P/c3*1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-5(2,3)4/h3*1-2,9-10H,3-8,11-16H2;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate?
tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate has a molecular weight of 1221.28 g/mol, XLogP of 5.65, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate is sourced from PubChem (CID 158267543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).