(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite

C36H59NO3P+ — CID 143491026

IUPAC(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite
SMILESCCCCCCCCCCCCCCCCOP(OC)OC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1
InChIInChI=1S/C36H59NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31-39-41(38-2)40-36-27-29-37(30-28-36,32-34-23-18-16-19-24-34)33-35-25-20-17-21-26-35/h16-21,23-26,36H,3-15,22,27-33H2,1-2H3/q+1
InChIKeyYWMAVDMLZWSIBG-UHFFFAOYSA-N
MW584.85 g/mol
LogP10.75
Rot. Bonds23

About (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite

(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite (PubChem CID 143491026) has the molecular formula C36H59NO3P+ and a molecular weight of 584.85 g/mol. Its IUPAC name is (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite.

Molecular Properties

Compound Name(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite
PubChem CID143491026
Molecular FormulaC36H59NO3P+
Molecular Weight584.85 g/mol
Exact Mass584.42
IUPAC Name(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite
SMILESCCCCCCCCCCCCCCCCOP(OC)OC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1
InChIInChI=1S/C36H59NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31-39-41(38-2)40-36-27-29-37(30-28-36,32-34-23-18-16-19-24-34)33-35-25-20-17-21-26-35/h16-21,23-26,36H,3-15,22,27-33H2,1-2H3/q+1
InChIKeyYWMAVDMLZWSIBG-UHFFFAOYSA-N
XLogP10.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl phenyl undecyl phosphite
CID 101312055
(1-hexadecylpiperidin-4-yl) methyl octyl phosphite
CID 143491103
[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite
CID 101312041
diphenyl 11-undecoxyundecyl phosphite
CID 101311931
diphenyl 13-tridecoxytridecyl phosphite
CID 101311954
[4-[2-[4-[decoxy-(2-decylphenoxy)phosphanyl]oxycyclohexyl]propan-2-yl]cyclohexyl] decyl (2-decylphenyl) phosphite
CID 101311988
benzyl chloromethyl heptyl phosphite
CID 170723146
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
ethoxy-hexoxy-phenylphosphane
CID 154163043

Frequently Asked Questions

What is the IUPAC name of (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite?
The IUPAC name of (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite (CID 143491026) is (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite.
What is the SMILES notation for (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite?
The canonical SMILES for (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite is CCCCCCCCCCCCCCCCOP(OC)OC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1.
What is the InChIKey of (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite?
The InChIKey is YWMAVDMLZWSIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31-39-41(38-2)40-36-27-29-37(30-28-36,32-34-23-18-16-19-24-34)33-35-25-20-17-21-26-35/h16-21,23-26,36H,3-15,22,27-33H2,1-2H3/q+1.
What are the key properties of (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite?
(1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite has a molecular weight of 584.85 g/mol, XLogP of 10.75, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dibenzylpiperidin-1-ium-4-yl) hexadecyl methyl phosphite is sourced from PubChem (CID 143491026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).