trimethyl(2-phosphonooxyoctyl)azanium

C11H27NO4P+ — CID 87551003

IUPACtrimethyl(2-phosphonooxyoctyl)azanium
SMILESCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C11H26NO4P/c1-5-6-7-8-9-11(10-12(2,3)4)16-17(13,14)15/h11H,5-10H2,1-4H3,(H-,13,14,15)/p+1
InChIKeyRSYCBNDMPGVSEE-UHFFFAOYSA-O
MW268.31 g/mol
LogP2.14
Rot. Bonds9

About trimethyl(2-phosphonooxyoctyl)azanium

trimethyl(2-phosphonooxyoctyl)azanium (PubChem CID 87551003) has the molecular formula C11H27NO4P+ and a molecular weight of 268.31 g/mol. Its IUPAC name is trimethyl(2-phosphonooxyoctyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-phosphonooxyoctyl)azanium
PubChem CID87551003
Molecular FormulaC11H27NO4P+
Molecular Weight268.31 g/mol
Exact Mass268.17
IUPAC Nametrimethyl(2-phosphonooxyoctyl)azanium
SMILESCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C11H26NO4P/c1-5-6-7-8-9-11(10-12(2,3)4)16-17(13,14)15/h11H,5-10H2,1-4H3,(H-,13,14,15)/p+1
InChIKeyRSYCBNDMPGVSEE-UHFFFAOYSA-O
XLogP2.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.14
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

trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
henicosan-4-yl dihydrogen phosphate
CID 175269897
cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium
CID 18676689
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
2-phosphonooxydecylazanium
CID 102322927

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-phosphonooxyoctyl)azanium?
The IUPAC name of trimethyl(2-phosphonooxyoctyl)azanium (CID 87551003) is trimethyl(2-phosphonooxyoctyl)azanium.
What is the SMILES notation for trimethyl(2-phosphonooxyoctyl)azanium?
The canonical SMILES for trimethyl(2-phosphonooxyoctyl)azanium is CCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl(2-phosphonooxyoctyl)azanium?
The InChIKey is RSYCBNDMPGVSEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H26NO4P/c1-5-6-7-8-9-11(10-12(2,3)4)16-17(13,14)15/h11H,5-10H2,1-4H3,(H-,13,14,15)/p+1.
What are the key properties of trimethyl(2-phosphonooxyoctyl)azanium?
trimethyl(2-phosphonooxyoctyl)azanium has a molecular weight of 268.31 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phosphonooxyoctyl)azanium is sourced from PubChem (CID 87551003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).