[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate

C17H29F6N5O3P2 — CID 140640800

IUPAC[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate
SMILESCCOC(=O)/C(C#N)=N/OC1CCCN1[PH+](N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H28N5O3P.F6P/c1-2-24-17(23)15(14-18)19-25-16-8-7-13-22(16)26(20-9-3-4-10-20)21-11-5-6-12-21;1-7(2,3,4,5)6/h16H,2-13H2,1H3;/q;-1/p+1/b19-15+;
InChIKeyNRCLAPJKODXXQK-QTCZRQAZSA-O
MW527.39 g/mol
LogP5.40
Rot. Bonds7

About [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate

[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate (PubChem CID 140640800) has the molecular formula C17H29F6N5O3P2 and a molecular weight of 527.39 g/mol. Its IUPAC name is [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate.

Molecular Properties

Compound Name[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate
PubChem CID140640800
Molecular FormulaC17H29F6N5O3P2
Molecular Weight527.39 g/mol
Exact Mass527.16
IUPAC Name[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate
SMILESCCOC(=O)/C(C#N)=N/OC1CCCN1[PH+](N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H28N5O3P.F6P/c1-2-24-17(23)15(14-18)19-25-16-8-7-13-22(16)26(20-9-3-4-10-20)21-11-5-6-12-21;1-7(2,3,4,5)6/h16H,2-13H2,1H3;/q;-1/p+1/b19-15+;
InChIKeyNRCLAPJKODXXQK-QTCZRQAZSA-O
XLogP5.40
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate?
The IUPAC name of [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate (CID 140640800) is [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate.
What is the SMILES notation for [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate?
The canonical SMILES for [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate is CCOC(=O)/C(C#N)=N/OC1CCCN1[PH+](N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate?
The InChIKey is NRCLAPJKODXXQK-QTCZRQAZSA-O. The full InChI is InChI=1S/C17H28N5O3P.F6P/c1-2-24-17(23)15(14-18)19-25-16-8-7-13-22(16)26(20-9-3-4-10-20)21-11-5-6-12-21;1-7(2,3,4,5)6/h16H,2-13H2,1H3;/q;-1/p+1/b19-15+;.
What are the key properties of [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate?
[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate has a molecular weight of 527.39 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate is sourced from PubChem (CID 140640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).