1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate

C23H50NO4P — CID 87135092

IUPAC1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(25,26)27/h23H,5-22H2,1-4H3,(H-,25,26,27)
InChIKeyIHRVWEUQECJKGY-UHFFFAOYSA-N
MW435.63 g/mol
LogP6.19
Rot. Bonds21

About 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate

1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate (PubChem CID 87135092) has the molecular formula C23H50NO4P and a molecular weight of 435.63 g/mol. Its IUPAC name is 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
PubChem CID87135092
Molecular FormulaC23H50NO4P
Molecular Weight435.63 g/mol
Exact Mass435.35
IUPAC Name1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(25,26)27/h23H,5-22H2,1-4H3,(H-,25,26,27)
InChIKeyIHRVWEUQECJKGY-UHFFFAOYSA-N
XLogP6.19
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
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

1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
CID 172808212
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate
CID 11585349
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
didecan-3-yl hydrogen phosphate
CID 22497654
dotriacontan-16-yl dihydrogen phosphate
CID 87532136

Frequently Asked Questions

What is the IUPAC name of 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate?
The IUPAC name of 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate (CID 87135092) is 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate.
What is the SMILES notation for 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate?
The canonical SMILES for 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate?
The InChIKey is IHRVWEUQECJKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(25,26)27/h23H,5-22H2,1-4H3,(H-,25,26,27).
What are the key properties of 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate?
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate has a molecular weight of 435.63 g/mol, XLogP of 6.19, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate is sourced from PubChem (CID 87135092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).