[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate

C23H48NO5PS — CID 172808212

IUPAC[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)SCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-20-19-22(21-24(2,3)4)29-30(26,27)28/h22H,5-21H2,1-4H3,(H-,26,27,28)
InChIKeyRUPUNRDXXFILFJ-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.67
Rot. Bonds21

About [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate

[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate (PubChem CID 172808212) has the molecular formula C23H48NO5PS and a molecular weight of 481.68 g/mol. Its IUPAC name is [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
PubChem CID172808212
Molecular FormulaC23H48NO5PS
Molecular Weight481.68 g/mol
Exact Mass481.30
IUPAC Name[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)SCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-20-19-22(21-24(2,3)4)29-30(26,27)28/h22H,5-21H2,1-4H3,(H-,26,27,28)
InChIKeyRUPUNRDXXFILFJ-UHFFFAOYSA-N
XLogP5.67
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 87968725
3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
CID 89159632
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356
S-butyl nonanethioate
CID 10421399
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558

Frequently Asked Questions

What is the IUPAC name of [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate?
The IUPAC name of [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate (CID 172808212) is [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate.
What is the SMILES notation for [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate?
The canonical SMILES for [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)SCCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate?
The InChIKey is RUPUNRDXXFILFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-20-19-22(21-24(2,3)4)29-30(26,27)28/h22H,5-21H2,1-4H3,(H-,26,27,28).
What are the key properties of [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate?
[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate has a molecular weight of 481.68 g/mol, XLogP of 5.67, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate is sourced from PubChem (CID 172808212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).