[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium

C44H65IO2P+ — CID 165174955

IUPAC[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
SMILESCCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCC
InChIInChI=1S/C44H65IO2P/c1-6-8-10-24-35-46-44(47-36-25-11-9-7-2)34-19-17-15-13-12-14-16-18-29-40-30-26-33-43(39(40)5)48(45,41-31-22-20-27-37(41)3)42-32-23-21-28-38(42)4/h12,14,20-23,26-28,30-33,44H,6-11,13,15-19,24-25,29,34-36H2,1-5H3/q+1/b14-12-
InChIKeyVDNGPNLNNJZRHQ-OWBHPGMISA-N
MW783.88 g/mol
LogP12.61
Rot. Bonds25

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

[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium (PubChem CID 165174955) has the molecular formula C44H65IO2P+ and a molecular weight of 783.88 g/mol. Its IUPAC name is [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium.

Molecular Properties

Compound Name[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
PubChem CID165174955
Molecular FormulaC44H65IO2P+
Molecular Weight783.88 g/mol
Exact Mass783.38
IUPAC Name[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
SMILESCCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCC
InChIInChI=1S/C44H65IO2P/c1-6-8-10-24-35-46-44(47-36-25-11-9-7-2)34-19-17-15-13-12-14-16-18-29-40-30-26-33-43(39(40)5)48(45,41-31-22-20-27-37(41)3)42-32-23-21-28-38(42)4/h12,14,20-23,26-28,30-33,44H,6-11,13,15-19,24-25,29,34-36H2,1-5H3/q+1/b14-12-
InChIKeyVDNGPNLNNJZRHQ-OWBHPGMISA-N
XLogP12.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.88
LogP ≤ 512.61
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-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165175074
[3-[(Z)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174908
chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174846
chloro-[3-[(Z)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175092
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
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-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The IUPAC name of [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium (CID 165174955) is [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium.
What is the SMILES notation for [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The canonical SMILES for [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium is CCCCCCOC(CCCCC/C=C\CCCc1cccc([P+](I)(c2ccccc2C)c2ccccc2C)c1C)OCCCCCC.
What is the InChIKey of [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
The InChIKey is VDNGPNLNNJZRHQ-OWBHPGMISA-N. The full InChI is InChI=1S/C44H65IO2P/c1-6-8-10-24-35-46-44(47-36-25-11-9-7-2)34-19-17-15-13-12-14-16-18-29-40-30-26-33-43(39(40)5)48(45,41-31-22-20-27-37(41)3)42-32-23-21-28-38(42)4/h12,14,20-23,26-28,30-33,44H,6-11,13,15-19,24-25,29,34-36H2,1-5H3/q+1/b14-12-.
What are the key properties of [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium?
[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium has a molecular weight of 783.88 g/mol, XLogP of 12.61, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165174955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).