(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium

C45H95NO4P+ — CID 23181608

IUPAC(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
SMILESCCCCCCCCCCC(CCCCCCCCCC)(OP(=O)(O)O)C(CCCCCCCCCC)(CCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C45H94NO4P/c1-8-12-16-20-24-28-32-36-40-44(46(5,6)7,41-37-33-29-25-21-17-13-9-2)45(50-51(47,48)49,42-38-34-30-26-22-18-14-10-3)43-39-35-31-27-23-19-15-11-4/h8-43H2,1-7H3,(H-,47,48,49)/p+1
InChIKeyRKMIVZTXIDOISL-UHFFFAOYSA-O
MW745.23 g/mol
LogP15.40
Rot. Bonds40

About (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium

(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium (PubChem CID 23181608) has the molecular formula C45H95NO4P+ and a molecular weight of 745.23 g/mol. Its IUPAC name is (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium.

Molecular Properties

Compound Name(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
PubChem CID23181608
Molecular FormulaC45H95NO4P+
Molecular Weight745.23 g/mol
Exact Mass744.70
IUPAC Name(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
SMILESCCCCCCCCCCC(CCCCCCCCCC)(OP(=O)(O)O)C(CCCCCCCCCC)(CCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C45H94NO4P/c1-8-12-16-20-24-28-32-36-40-44(46(5,6)7,41-37-33-29-25-21-17-13-9-2)45(50-51(47,48)49,42-38-34-30-26-22-18-14-10-3)43-39-35-31-27-23-19-15-11-4/h8-43H2,1-7H3,(H-,47,48,49)/p+1
InChIKeyRKMIVZTXIDOISL-UHFFFAOYSA-O
XLogP15.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.23
LogP ≤ 515.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
CID 87898145
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
CID 21125713
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
CID 87919185
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
decane;phosphono dihydrogen phosphate
CID 157375636
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369

Frequently Asked Questions

What is the IUPAC name of (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium?
The IUPAC name of (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium (CID 23181608) is (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium.
What is the SMILES notation for (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium?
The canonical SMILES for (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium is CCCCCCCCCCC(CCCCCCCCCC)(OP(=O)(O)O)C(CCCCCCCCCC)(CCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium?
The InChIKey is RKMIVZTXIDOISL-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H94NO4P/c1-8-12-16-20-24-28-32-36-40-44(46(5,6)7,41-37-33-29-25-21-17-13-9-2)45(50-51(47,48)49,42-38-34-30-26-22-18-14-10-3)43-39-35-31-27-23-19-15-11-4/h8-43H2,1-7H3,(H-,47,48,49)/p+1.
What are the key properties of (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium?
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium has a molecular weight of 745.23 g/mol, XLogP of 15.40, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium is sourced from PubChem (CID 23181608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).