benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride

C40H54Cl2P2 — CID 173220848

IUPACbenzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride
SMILESCCCCC(=CC(P)CCCC)CCCC.Cl.[Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C15H31P.2ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4-7-10-14(11-8-5-2)13-15(16)12-9-6-3;;/h1-20H,21H2;13,15H,4-12,16H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyUEKGBNYBCUFKRB-UHFFFAOYSA-M
MW667.73 g/mol
LogP8.33
Rot. Bonds15

About benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride

benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride (PubChem CID 173220848) has the molecular formula C40H54Cl2P2 and a molecular weight of 667.73 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride
PubChem CID173220848
Molecular FormulaC40H54Cl2P2
Molecular Weight667.73 g/mol
Exact Mass666.31
IUPAC Namebenzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride
SMILESCCCCC(=CC(P)CCCC)CCCC.Cl.[Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C15H31P.2ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4-7-10-14(11-8-5-2)13-15(16)12-9-6-3;;/h1-20H,21H2;13,15H,4-12,16H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyUEKGBNYBCUFKRB-UHFFFAOYSA-M
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.73
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride?
The IUPAC name of benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride (CID 173220848) is benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride.
What is the SMILES notation for benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride?
The canonical SMILES for benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride is CCCCC(=CC(P)CCCC)CCCC.Cl.[Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride?
The InChIKey is UEKGBNYBCUFKRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C15H31P.2ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4-7-10-14(11-8-5-2)13-15(16)12-9-6-3;;/h1-20H,21H2;13,15H,4-12,16H2,1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride?
benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride has a molecular weight of 667.73 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;7-butylundec-6-en-5-ylphosphane;chloride;hydrochloride is sourced from PubChem (CID 173220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).