cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium

C25H53NO4P+ — CID 18676689

IUPACcyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C1CC1)OP(=O)(O)O
InChIInChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30-31(27,28)29)23-26(2,3)24-21-22-24/h24-25H,4-23H2,1-3H3,(H-,27,28,29)/p+1
InChIKeyXUJKXUCNPAFJHP-UHFFFAOYSA-O
MW462.68 g/mol
LogP7.35
Rot. Bonds22

About cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium

cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium (PubChem CID 18676689) has the molecular formula C25H53NO4P+ and a molecular weight of 462.68 g/mol. Its IUPAC name is cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium.

Molecular Properties

Compound Namecyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium
PubChem CID18676689
Molecular FormulaC25H53NO4P+
Molecular Weight462.68 g/mol
Exact Mass462.37
IUPAC Namecyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C1CC1)OP(=O)(O)O
InChIInChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30-31(27,28)29)23-26(2,3)24-21-22-24/h24-25H,4-23H2,1-3H3,(H-,27,28,29)/p+1
InChIKeyXUJKXUCNPAFJHP-UHFFFAOYSA-O
XLogP7.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.35
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-phosphonooxyoctyl)azanium
CID 87551003
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
henicosan-4-yl dihydrogen phosphate
CID 175269897
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
2-phosphonooxydecylazanium
CID 102322927
copper;octan-3-yl dihydrogen phosphate
CID 174493101
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium?
The IUPAC name of cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium (CID 18676689) is cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium.
What is the SMILES notation for cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium?
The canonical SMILES for cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C1CC1)OP(=O)(O)O.
What is the InChIKey of cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium?
The InChIKey is XUJKXUCNPAFJHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30-31(27,28)29)23-26(2,3)24-21-22-24/h24-25H,4-23H2,1-3H3,(H-,27,28,29)/p+1.
What are the key properties of cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium?
cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium has a molecular weight of 462.68 g/mol, XLogP of 7.35, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium is sourced from PubChem (CID 18676689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).