[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium

C48H73IO2P+ — CID 165175074

IUPAC[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCC
InChIInChI=1S/C48H73IO2P/c1-6-8-10-12-20-28-39-50-48(51-40-29-21-13-11-9-7-2)38-23-19-17-15-14-16-18-22-33-44-34-30-37-47(43(44)5)52(49,45-35-26-24-31-41(45)3)46-36-27-25-32-42(46)4/h14,16,24-27,30-32,34-37,48H,6-13,15,17-23,28-29,33,38-40H2,1-5H3/q+1/b16-14+
InChIKeySXHMQPIKQKDGQL-JQIJEIRASA-N
MW839.99 g/mol
LogP14.17
Rot. Bonds29

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

[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium (PubChem CID 165175074) has the molecular formula C48H73IO2P+ and a molecular weight of 839.99 g/mol. Its IUPAC name is [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium.

Molecular Properties

Compound Name[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
PubChem CID165175074
Molecular FormulaC48H73IO2P+
Molecular Weight839.99 g/mol
Exact Mass839.44
IUPAC Name[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCC
InChIInChI=1S/C48H73IO2P/c1-6-8-10-12-20-28-39-50-48(51-40-29-21-13-11-9-7-2)38-23-19-17-15-14-16-18-22-33-44-34-30-37-47(43(44)5)52(49,45-35-26-24-31-41(45)3)46-36-27-25-32-42(46)4/h14,16,24-27,30-32,34-37,48H,6-13,15,17-23,28-29,33,38-40H2,1-5H3/q+1/b16-14+
InChIKeySXHMQPIKQKDGQL-JQIJEIRASA-N
XLogP14.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.99
LogP ≤ 514.17
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174955
[3-[(Z)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174908
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
chloro-[3-[(Z)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175092
chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174846
chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175097
bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174902
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
CID 165390084
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390097
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The IUPAC name of [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium (CID 165175074) is [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium.
What is the SMILES notation for [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The canonical SMILES for [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium is CCCCCCCCOC(CCCCC/C=C/CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCCC.
What is the InChIKey of [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The InChIKey is SXHMQPIKQKDGQL-JQIJEIRASA-N. The full InChI is InChI=1S/C48H73IO2P/c1-6-8-10-12-20-28-39-50-48(51-40-29-21-13-11-9-7-2)38-23-19-17-15-14-16-18-22-33-44-34-30-37-47(43(44)5)52(49,45-35-26-24-31-41(45)3)46-36-27-25-32-42(46)4/h14,16,24-27,30-32,34-37,48H,6-13,15,17-23,28-29,33,38-40H2,1-5H3/q+1/b16-14+.
What are the key properties of [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium has a molecular weight of 839.99 g/mol, XLogP of 14.17, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165175074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).