[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

C23H41NO7P+ — CID 15228447

IUPAC[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESCc1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C
InChIInChI=1S/C23H40NO7P/c1-19-12-13-21(16-20(19)2)29-14-10-8-6-7-9-11-15-30-32(27,28)31-22(17-23(25)26)18-24(3,4)5/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,25,26,27,28)/p+1/t22-/m1/s1
InChIKeyOZAYKKIYXYQCPB-JOCHJYFZSA-O
MW474.56 g/mol
LogP4.71
Rot. Bonds17

About [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (PubChem CID 15228447) has the molecular formula C23H41NO7P+ and a molecular weight of 474.56 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
PubChem CID15228447
Molecular FormulaC23H41NO7P+
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESCc1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C
InChIInChI=1S/C23H40NO7P/c1-19-12-13-21(16-20(19)2)29-14-10-8-6-7-9-11-15-30-32(27,28)31-22(17-23(25)26)18-24(3,4)5/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,25,26,27,28)/p+1/t22-/m1/s1
InChIKeyOZAYKKIYXYQCPB-JOCHJYFZSA-O
XLogP4.71
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(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
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[(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-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 67736739
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 19940044
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (CID 15228447) is [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is Cc1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C.
What is the InChIKey of [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is OZAYKKIYXYQCPB-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H40NO7P/c1-19-12-13-21(16-20(19)2)29-14-10-8-6-7-9-11-15-30-32(27,28)31-22(17-23(25)26)18-24(3,4)5/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,25,26,27,28)/p+1/t22-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 474.56 g/mol, XLogP of 4.71, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 15228447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).