bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

C46H69BrO2P+ — CID 165175110

IUPACbromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](Br)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCC
InChIInChI=1S/C46H69BrO2P/c1-6-8-10-18-26-37-48-46(49-38-27-19-11-9-7-2)36-21-17-15-13-12-14-16-20-31-42-32-28-35-45(41(42)5)50(47,43-33-24-22-29-39(43)3)44-34-25-23-30-40(44)4/h12,14,22-25,28-30,32-35,46H,6-11,13,15-21,26-27,31,36-38H2,1-5H3/q+1/b14-12-
InChIKeyOTWAUGYESXDKCX-OWBHPGMISA-N
MW764.93 g/mol
LogP13.35
Rot. Bonds27

About bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (PubChem CID 165175110) has the molecular formula C46H69BrO2P+ and a molecular weight of 764.93 g/mol. Its IUPAC name is bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.

Molecular Properties

Compound Namebromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
PubChem CID165175110
Molecular FormulaC46H69BrO2P+
Molecular Weight764.93 g/mol
Exact Mass763.42
IUPAC Namebromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](Br)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCC
InChIInChI=1S/C46H69BrO2P/c1-6-8-10-18-26-37-48-46(49-38-27-19-11-9-7-2)36-21-17-15-13-12-14-16-20-31-42-32-28-35-45(41(42)5)50(47,43-33-24-22-29-39(43)3)44-34-25-23-30-40(44)4/h12,14,22-25,28-30,32-35,46H,6-11,13,15-21,26-27,31,36-38H2,1-5H3/q+1/b14-12-
InChIKeyOTWAUGYESXDKCX-OWBHPGMISA-N
XLogP13.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 513.35
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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Frequently Asked Questions

What is the IUPAC name of bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The IUPAC name of bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (CID 165175110) is bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.
What is the SMILES notation for bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The canonical SMILES for bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is CCCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](Br)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCCC.
What is the InChIKey of bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The InChIKey is OTWAUGYESXDKCX-OWBHPGMISA-N. The full InChI is InChI=1S/C46H69BrO2P/c1-6-8-10-18-26-37-48-46(49-38-27-19-11-9-7-2)36-21-17-15-13-12-14-16-20-31-42-32-28-35-45(41(42)5)50(47,43-33-24-22-29-39(43)3)44-34-25-23-30-40(44)4/h12,14,22-25,28-30,32-35,46H,6-11,13,15-21,26-27,31,36-38H2,1-5H3/q+1/b14-12-.
What are the key properties of bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium has a molecular weight of 764.93 g/mol, XLogP of 13.35, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165175110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).