chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

C52H81ClO2P+ — CID 165174846

IUPACchloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCCCC
InChIInChI=1S/C52H81ClO2P/c1-6-8-10-12-14-20-24-32-43-54-52(55-44-33-25-21-15-13-11-9-7-2)42-27-23-19-17-16-18-22-26-37-48-38-34-41-51(47(48)5)56(53,49-39-30-28-35-45(49)3)50-40-31-29-36-46(50)4/h16,18,28-31,34-36,38-41,52H,6-15,17,19-27,32-33,37,42-44H2,1-5H3/q+1/b18-16+
InChIKeyKZBAPRFHVXEQNE-FBMGVBCBSA-N
MW804.65 g/mol
LogP15.53
Rot. Bonds33

About chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (PubChem CID 165174846) has the molecular formula C52H81ClO2P+ and a molecular weight of 804.65 g/mol. Its IUPAC name is chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.

Molecular Properties

Compound Namechloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
PubChem CID165174846
Molecular FormulaC52H81ClO2P+
Molecular Weight804.65 g/mol
Exact Mass803.57
IUPAC Namechloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCCCC
InChIInChI=1S/C52H81ClO2P/c1-6-8-10-12-14-20-24-32-43-54-52(55-44-33-25-21-15-13-11-9-7-2)42-27-23-19-17-16-18-22-26-37-48-38-34-41-51(47(48)5)56(53,49-39-30-28-35-45(49)3)50-40-31-29-36-46(50)4/h16,18,28-31,34-36,38-41,52H,6-15,17,19-27,32-33,37,42-44H2,1-5H3/q+1/b18-16+
InChIKeyKZBAPRFHVXEQNE-FBMGVBCBSA-N
XLogP15.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.65
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[3-[(Z)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175092
chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175097
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165175074
[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174955
bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174902
[3-[(Z)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174908
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
CID 165174869
chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390097
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
CID 165390084

Frequently Asked Questions

What is the IUPAC name of chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The IUPAC name of chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (CID 165174846) is chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.
What is the SMILES notation for chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The canonical SMILES for chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is CCCCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCCCC.
What is the InChIKey of chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The InChIKey is KZBAPRFHVXEQNE-FBMGVBCBSA-N. The full InChI is InChI=1S/C52H81ClO2P/c1-6-8-10-12-14-20-24-32-43-54-52(55-44-33-25-21-15-13-11-9-7-2)42-27-23-19-17-16-18-22-26-37-48-38-34-41-51(47(48)5)56(53,49-39-30-28-35-45(49)3)50-40-31-29-36-46(50)4/h16,18,28-31,34-36,38-41,52H,6-15,17,19-27,32-33,37,42-44H2,1-5H3/q+1/b18-16+.
What are the key properties of chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium has a molecular weight of 804.65 g/mol, XLogP of 15.53, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165174846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).