2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium

C26H55INO6PS — CID 147056272

IUPAC2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[I-][N+](C)(C)C)SC(C)=O
InChIInChI=1S/C26H55INO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-26(36-25(2)29)24-34-35(30,31)33-22-20-27-28(3,4)5/h26H,6-24H2,1-5H3,(H,30,31)/t26-/m1/s1
InChIKeyVVVUBNQCVZATTN-AREMUKBSSA-N
MW667.67 g/mol
LogP3.98
Rot. Bonds26

About 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium

2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium (PubChem CID 147056272) has the molecular formula C26H55INO6PS and a molecular weight of 667.67 g/mol. Its IUPAC name is 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
PubChem CID147056272
Molecular FormulaC26H55INO6PS
Molecular Weight667.67 g/mol
Exact Mass667.25
IUPAC Name2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[I-][N+](C)(C)C)SC(C)=O
InChIInChI=1S/C26H55INO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-26(36-25(2)29)24-34-35(30,31)33-22-20-27-28(3,4)5/h26H,6-24H2,1-5H3,(H,30,31)/t26-/m1/s1
InChIKeyVVVUBNQCVZATTN-AREMUKBSSA-N
XLogP3.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10097395
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
CID 10451661
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate
CID 10000463
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10347585
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium (CID 147056272) is 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium is CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[I-][N+](C)(C)C)SC(C)=O.
What is the InChIKey of 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium?
The InChIKey is VVVUBNQCVZATTN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H55INO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-26(36-25(2)29)24-34-35(30,31)33-22-20-27-28(3,4)5/h26H,6-24H2,1-5H3,(H,30,31)/t26-/m1/s1.
What are the key properties of 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium?
2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium has a molecular weight of 667.67 g/mol, XLogP of 3.98, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium is sourced from PubChem (CID 147056272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).