[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium

C22H36F3NO9P+ — CID 67736680

IUPAC[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3NO9P/c1-26(2,3)21(29)19(16-20(27)28)35-36(30,31)33-15-9-7-5-4-6-8-14-32-17-10-12-18(13-11-17)34-22(23,24)25/h10-13,19,21,29H,4-9,14-16H2,1-3H3,(H-,27,28,30,31)/p+1/t19-,21?/m1/s1
InChIKeyBSSCESXRMXXWFO-YMBRHYMPSA-O
MW546.50 g/mol
LogP4.31
Rot. Bonds18

About [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 67736680) has the molecular formula C22H36F3NO9P+ and a molecular weight of 546.50 g/mol. Its IUPAC name is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID67736680
Molecular FormulaC22H36F3NO9P+
Molecular Weight546.50 g/mol
Exact Mass546.21
IUPAC Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3NO9P/c1-26(2,3)21(29)19(16-20(27)28)35-36(30,31)33-15-9-7-5-4-6-8-14-32-17-10-12-18(13-11-17)34-22(23,24)25/h10-13,19,21,29H,4-9,14-16H2,1-3H3,(H-,27,28,30,31)/p+1/t19-,21?/m1/s1
InChIKeyBSSCESXRMXXWFO-YMBRHYMPSA-O
XLogP4.31
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736596
(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736673
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 67736739
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 67736680) is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is BSSCESXRMXXWFO-YMBRHYMPSA-O. The full InChI is InChI=1S/C22H35F3NO9P/c1-26(2,3)21(29)19(16-20(27)28)35-36(30,31)33-15-9-7-5-4-6-8-14-32-17-10-12-18(13-11-17)34-22(23,24)25/h10-13,19,21,29H,4-9,14-16H2,1-3H3,(H-,27,28,30,31)/p+1/t19-,21?/m1/s1.
What are the key properties of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 546.50 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 67736680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).