[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium

C46H70O2P+ — CID 165175118

IUPAC[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCC[P+](c1ccccc1C)(c1ccccc1C)c1ccccc1C)OCCCCCCC
InChIInChI=1S/C46H70O2P/c1-6-8-10-17-27-37-47-46(48-38-28-18-11-9-7-2)36-20-16-14-12-13-15-19-29-39-49(43-33-24-21-30-40(43)3,44-34-25-22-31-41(44)4)45-35-26-23-32-42(45)5/h13,15,21-26,30-35,46H,6-12,14,16-20,27-29,36-39H2,1-5H3/q+1/b15-13-
InChIKeyBABXOLDMDKNTQZ-SQFISAMPSA-N
MW686.04 g/mol
LogP12.49
Rot. Bonds27

About [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium

[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium (PubChem CID 165175118) has the molecular formula C46H70O2P+ and a molecular weight of 686.04 g/mol. Its IUPAC name is [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium.

Molecular Properties

Compound Name[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
PubChem CID165175118
Molecular FormulaC46H70O2P+
Molecular Weight686.04 g/mol
Exact Mass685.51
IUPAC Name[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCC[P+](c1ccccc1C)(c1ccccc1C)c1ccccc1C)OCCCCCCC
InChIInChI=1S/C46H70O2P/c1-6-8-10-17-27-37-47-46(48-38-28-18-11-9-7-2)36-20-16-14-12-13-15-19-29-39-49(43-33-24-21-30-40(43)3,44-34-25-22-31-41(44)4)45-35-26-23-32-42(45)5/h13,15,21-26,30-35,46H,6-12,14,16-20,27-29,36-39H2,1-5H3/q+1/b15-13-
InChIKeyBABXOLDMDKNTQZ-SQFISAMPSA-N
XLogP12.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.04
LogP ≤ 512.49
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

[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
CID 175312604
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
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
chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175097
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
tris(2-methylphenyl)-pentylphosphanium iodide
CID 172804763
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569

Frequently Asked Questions

What is the IUPAC name of [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium?
The IUPAC name of [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium (CID 165175118) is [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium.
What is the SMILES notation for [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium?
The canonical SMILES for [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium is CCCCCCCOC(CCCCC/C=C\CCC[P+](c1ccccc1C)(c1ccccc1C)c1ccccc1C)OCCCCCCC.
What is the InChIKey of [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium?
The InChIKey is BABXOLDMDKNTQZ-SQFISAMPSA-N. The full InChI is InChI=1S/C46H70O2P/c1-6-8-10-17-27-37-47-46(48-38-28-18-11-9-7-2)36-20-16-14-12-13-15-19-29-39-49(43-33-24-21-30-40(43)3,44-34-25-22-31-41(44)4)45-35-26-23-32-42(45)5/h13,15,21-26,30-35,46H,6-12,14,16-20,27-29,36-39H2,1-5H3/q+1/b15-13-.
What are the key properties of [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium?
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium has a molecular weight of 686.04 g/mol, XLogP of 12.49, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium is sourced from PubChem (CID 165175118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).