chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium

C40H57ClO2P+ — CID 165175097

IUPACchloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCC
InChIInChI=1S/C40H57ClO2P/c1-6-8-31-42-40(43-32-9-7-2)30-17-15-13-11-10-12-14-16-25-36-26-22-29-39(35(36)5)44(41,37-27-20-18-23-33(37)3)38-28-21-19-24-34(38)4/h10,12,18-24,26-29,40H,6-9,11,13-17,25,30-32H2,1-5H3/q+1/b12-10+
InChIKeyLUASNOOMGGRYDT-ZRDIBKRKSA-N
MW636.32 g/mol
LogP10.85
Rot. Bonds21

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

chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (PubChem CID 165175097) has the molecular formula C40H57ClO2P+ and a molecular weight of 636.32 g/mol. Its IUPAC name is chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.

Molecular Properties

Compound Namechloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
PubChem CID165175097
Molecular FormulaC40H57ClO2P+
Molecular Weight636.32 g/mol
Exact Mass635.38
IUPAC Namechloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
SMILESCCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCC
InChIInChI=1S/C40H57ClO2P/c1-6-8-31-42-40(43-32-9-7-2)30-17-15-13-11-10-12-14-16-25-36-26-22-29-39(35(36)5)44(41,37-27-20-18-23-33(37)3)38-28-21-19-24-34(38)4/h10,12,18-24,26-29,40H,6-9,11,13-17,25,30-32H2,1-5H3/q+1/b12-10+
InChIKeyLUASNOOMGGRYDT-ZRDIBKRKSA-N
XLogP10.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.32
LogP ≤ 510.85
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 chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The IUPAC name of chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium (CID 165175097) is chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium.
What is the SMILES notation for chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The canonical SMILES for chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is CCCCOC(CCCCC/C=C/CCCc1cccc([P+](Cl)(c2ccccc2C)c2ccccc2C)c1C)OCCCC.
What is the InChIKey of chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
The InChIKey is LUASNOOMGGRYDT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C40H57ClO2P/c1-6-8-31-42-40(43-32-9-7-2)30-17-15-13-11-10-12-14-16-25-36-26-22-29-39(35(36)5)44(41,37-27-20-18-23-33(37)3)38-28-21-19-24-34(38)4/h10,12,18-24,26-29,40H,6-9,11,13-17,25,30-32H2,1-5H3/q+1/b12-10+.
What are the key properties of chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium?
chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium has a molecular weight of 636.32 g/mol, XLogP of 10.85, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium is sourced from PubChem (CID 165175097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).