chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium

C43H63ClO2P+ — CID 165174869

IUPACchloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCCc1ccc([P+](Cl)(c2ccccc2)c2ccccc2)cc1)OCCCCCCC
InChIInChI=1S/C43H63ClO2P/c1-3-5-7-15-25-37-45-43(46-38-26-16-8-6-4-2)32-24-14-12-10-9-11-13-19-27-39-33-35-42(36-34-39)47(44,40-28-20-17-21-29-40)41-30-22-18-23-31-41/h9,11,17-18,20-23,28-31,33-36,43H,3-8,10,12-16,19,24-27,32,37-38H2,1-2H3/q+1/b11-9-
InChIKeyVNXYKBZKKBWHHP-LUAWRHEFSA-N
MW678.40 g/mol
LogP12.26
Rot. Bonds27

About chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium

chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium (PubChem CID 165174869) has the molecular formula C43H63ClO2P+ and a molecular weight of 678.40 g/mol. Its IUPAC name is chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium.

Molecular Properties

Compound Namechloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
PubChem CID165174869
Molecular FormulaC43H63ClO2P+
Molecular Weight678.40 g/mol
Exact Mass677.42
IUPAC Namechloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
SMILESCCCCCCCOC(CCCCC/C=C\CCCc1ccc([P+](Cl)(c2ccccc2)c2ccccc2)cc1)OCCCCCCC
InChIInChI=1S/C43H63ClO2P/c1-3-5-7-15-25-37-45-43(46-38-26-16-8-6-4-2)32-24-14-12-10-9-11-13-19-27-39-33-35-42(36-34-39)47(44,40-28-20-17-21-29-40)41-30-22-18-23-31-41/h9,11,17-18,20-23,28-31,33-36,43H,3-8,10,12-16,19,24-27,32,37-38H2,1-2H3/q+1/b11-9-
InChIKeyVNXYKBZKKBWHHP-LUAWRHEFSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.40
LogP ≤ 512.26
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
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
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
CID 165175065
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362

Frequently Asked Questions

What is the IUPAC name of chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium?
The IUPAC name of chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium (CID 165174869) is chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium.
What is the SMILES notation for chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium?
The canonical SMILES for chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium is CCCCCCCOC(CCCCC/C=C\CCCc1ccc([P+](Cl)(c2ccccc2)c2ccccc2)cc1)OCCCCCCC.
What is the InChIKey of chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium?
The InChIKey is VNXYKBZKKBWHHP-LUAWRHEFSA-N. The full InChI is InChI=1S/C43H63ClO2P/c1-3-5-7-15-25-37-45-43(46-38-26-16-8-6-4-2)32-24-14-12-10-9-11-13-19-27-39-33-35-42(36-34-39)47(44,40-28-20-17-21-29-40)41-30-22-18-23-31-41/h9,11,17-18,20-23,28-31,33-36,43H,3-8,10,12-16,19,24-27,32,37-38H2,1-2H3/q+1/b11-9-.
What are the key properties of chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium?
chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium has a molecular weight of 678.40 g/mol, XLogP of 12.26, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium is sourced from PubChem (CID 165174869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).