[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium

C22H39NO6PS2+ — CID 54545378

IUPAC[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCCOP(=S)(S)O[C@H](CC(=O)O)C[N+](C)(C)C)c1
InChIInChI=1S/C22H38NO6PS2/c1-5-6-7-13-26-19-11-10-12-20(16-19)27-14-8-9-15-28-30(31,32)29-21(17-22(24)25)18-23(2,3)4/h10-12,16,21H,5-9,13-15,17-18H2,1-4H3,(H-,24,25,31,32)/p+1/t21-/m1/s1
InChIKeyZGEBKPZKXDDIKR-OAQYLSRUSA-O
MW508.66 g/mol
LogP5.15
Rot. Bonds18

About [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium (PubChem CID 54545378) has the molecular formula C22H39NO6PS2+ and a molecular weight of 508.66 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
PubChem CID54545378
Molecular FormulaC22H39NO6PS2+
Molecular Weight508.66 g/mol
Exact Mass508.20
IUPAC Name[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCCOP(=S)(S)O[C@H](CC(=O)O)C[N+](C)(C)C)c1
InChIInChI=1S/C22H38NO6PS2/c1-5-6-7-13-26-19-11-10-12-20(16-19)27-14-8-9-15-28-30(31,32)29-21(17-22(24)25)18-23(2,3)4/h10-12,16,21H,5-9,13-15,17-18H2,1-4H3,(H-,24,25,31,32)/p+1/t21-/m1/s1
InChIKeyZGEBKPZKXDDIKR-OAQYLSRUSA-O
XLogP5.15
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736603
[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
CID 68741933
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium (CID 54545378) is [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium is CCCCCOc1cccc(OCCCCOP(=S)(S)O[C@H](CC(=O)O)C[N+](C)(C)C)c1.
What is the InChIKey of [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium?
The InChIKey is ZGEBKPZKXDDIKR-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H38NO6PS2/c1-5-6-7-13-26-19-11-10-12-20(16-19)27-14-8-9-15-28-30(31,32)29-21(17-22(24)25)18-23(2,3)4/h10-12,16,21H,5-9,13-15,17-18H2,1-4H3,(H-,24,25,31,32)/p+1/t21-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium has a molecular weight of 508.66 g/mol, XLogP of 5.15, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 54545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).