tetrakis(N-heptylanilino)phosphanium iodide

C52H80IN4P — CID 21238628

IUPACtetrakis(N-heptylanilino)phosphanium iodide
SMILESCCCCCCCN(c1ccccc1)[P+](N(CCCCCCC)c1ccccc1)(N(CCCCCCC)c1ccccc1)N(CCCCCCC)c1ccccc1.[I-]
InChIInChI=1S/C52H80N4P.HI/c1-5-9-13-17-33-45-53(49-37-25-21-26-38-49)57(54(46-34-18-14-10-6-2)50-39-27-22-28-40-50,55(47-35-19-15-11-7-3)51-41-29-23-30-42-51)56(48-36-20-16-12-8-4)52-43-31-24-32-44-52;/h21-32,37-44H,5-20,33-36,45-48H2,1-4H3;1H/q+1;/p-1
InChIKeyFIIHZIQLULGXFX-UHFFFAOYSA-M
MW919.12 g/mol
LogP13.58
Rot. Bonds32

About tetrakis(N-heptylanilino)phosphanium iodide

tetrakis(N-heptylanilino)phosphanium iodide (PubChem CID 21238628) has the molecular formula C52H80IN4P and a molecular weight of 919.12 g/mol. Its IUPAC name is tetrakis(N-heptylanilino)phosphanium iodide.

Molecular Properties

Compound Nametetrakis(N-heptylanilino)phosphanium iodide
PubChem CID21238628
Molecular FormulaC52H80IN4P
Molecular Weight919.12 g/mol
Exact Mass918.52
IUPAC Nametetrakis(N-heptylanilino)phosphanium iodide
SMILESCCCCCCCN(c1ccccc1)[P+](N(CCCCCCC)c1ccccc1)(N(CCCCCCC)c1ccccc1)N(CCCCCCC)c1ccccc1.[I-]
InChIInChI=1S/C52H80N4P.HI/c1-5-9-13-17-33-45-53(49-37-25-21-26-38-49)57(54(46-34-18-14-10-6-2)50-39-27-22-28-40-50,55(47-35-19-15-11-7-3)51-41-29-23-30-42-51)56(48-36-20-16-12-8-4)52-43-31-24-32-44-52;/h21-32,37-44H,5-20,33-36,45-48H2,1-4H3;1H/q+1;/p-1
InChIKeyFIIHZIQLULGXFX-UHFFFAOYSA-M
XLogP13.58
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N-heptylanilino)phosphanium iodide?
The IUPAC name of tetrakis(N-heptylanilino)phosphanium iodide (CID 21238628) is tetrakis(N-heptylanilino)phosphanium iodide.
What is the SMILES notation for tetrakis(N-heptylanilino)phosphanium iodide?
The canonical SMILES for tetrakis(N-heptylanilino)phosphanium iodide is CCCCCCCN(c1ccccc1)[P+](N(CCCCCCC)c1ccccc1)(N(CCCCCCC)c1ccccc1)N(CCCCCCC)c1ccccc1.[I-].
What is the InChIKey of tetrakis(N-heptylanilino)phosphanium iodide?
The InChIKey is FIIHZIQLULGXFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H80N4P.HI/c1-5-9-13-17-33-45-53(49-37-25-21-26-38-49)57(54(46-34-18-14-10-6-2)50-39-27-22-28-40-50,55(47-35-19-15-11-7-3)51-41-29-23-30-42-51)56(48-36-20-16-12-8-4)52-43-31-24-32-44-52;/h21-32,37-44H,5-20,33-36,45-48H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tetrakis(N-heptylanilino)phosphanium iodide?
tetrakis(N-heptylanilino)phosphanium iodide has a molecular weight of 919.12 g/mol, XLogP of 13.58, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-heptylanilino)phosphanium iodide is sourced from PubChem (CID 21238628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).