[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate

C23H48NO6PS — CID 172707186

IUPAC[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate
SMILESCCCCCCCCCCCCSCC(C)C(=O)OCCC(COP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C23H48NO6PS/c1-6-7-8-9-10-11-12-13-14-15-18-32-20-21(2)23(25)29-17-16-22(24(3,4)5)19-30-31(26,27)28/h21-22H,6-20H2,1-5H3,(H-,26,27,28)
InChIKeyDTBHCQVCRUQDSU-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.76
Rot. Bonds21

About [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate

[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate (PubChem CID 172707186) has the molecular formula C23H48NO6PS and a molecular weight of 497.68 g/mol. Its IUPAC name is [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate
PubChem CID172707186
Molecular FormulaC23H48NO6PS
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate
SMILESCCCCCCCCCCCCSCC(C)C(=O)OCCC(COP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C23H48NO6PS/c1-6-7-8-9-10-11-12-13-14-15-18-32-20-21(2)23(25)29-17-16-22(24(3,4)5)19-30-31(26,27)28/h21-22H,6-20H2,1-5H3,(H-,26,27,28)
InChIKeyDTBHCQVCRUQDSU-UHFFFAOYSA-N
XLogP4.76
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173132992
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate
CID 172865051
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173046039
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 88710914
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
CID 88720402
dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
CID 154158253

Frequently Asked Questions

What is the IUPAC name of [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate?
The IUPAC name of [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate (CID 172707186) is [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate.
What is the SMILES notation for [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate?
The canonical SMILES for [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate is CCCCCCCCCCCCSCC(C)C(=O)OCCC(COP(=O)([O-])O)[N+](C)(C)C.
What is the InChIKey of [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate?
The InChIKey is DTBHCQVCRUQDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO6PS/c1-6-7-8-9-10-11-12-13-14-15-18-32-20-21(2)23(25)29-17-16-22(24(3,4)5)19-30-31(26,27)28/h21-22H,6-20H2,1-5H3,(H-,26,27,28).
What are the key properties of [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate?
[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate has a molecular weight of 497.68 g/mol, XLogP of 4.76, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate is sourced from PubChem (CID 172707186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).