[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide

C23H42NO9P — CID 67736603

IUPAC[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESCCCCCOc1cc(C)cc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C23H40NO8P.H2O/c1-6-7-8-11-29-20-14-19(2)15-21(16-20)30-12-9-10-13-31-33(27,28)32-22(17-23(25)26)18-24(3,4)5;/h14-16,22H,6-13,17-18H2,1-5H3,(H-,25,26,27,28);1H2/t22-;/m1./s1
InChIKeyBNGNVDBTXDTRKV-VZYDHVRKSA-N
MW507.56 g/mol
LogP4.23
Rot. Bonds18

About [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide

[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 67736603) has the molecular formula C23H42NO9P and a molecular weight of 507.56 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
PubChem CID67736603
Molecular FormulaC23H42NO9P
Molecular Weight507.56 g/mol
Exact Mass507.26
IUPAC Name[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESCCCCCOc1cc(C)cc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C23H40NO8P.H2O/c1-6-7-8-11-29-20-14-19(2)15-21(16-20)30-12-9-10-13-31-33(27,28)32-22(17-23(25)26)18-24(3,4)5;/h14-16,22H,6-13,17-18H2,1-5H3,(H-,25,26,27,28);1H2/t22-;/m1./s1
InChIKeyBNGNVDBTXDTRKV-VZYDHVRKSA-N
XLogP4.23
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
[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-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide (CID 67736603) is [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide is CCCCCOc1cc(C)cc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)c1.[OH-].
What is the InChIKey of [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The InChIKey is BNGNVDBTXDTRKV-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H40NO8P.H2O/c1-6-7-8-11-29-20-14-19(2)15-21(16-20)30-12-9-10-13-31-33(27,28)32-22(17-23(25)26)18-24(3,4)5;/h14-16,22H,6-13,17-18H2,1-5H3,(H-,25,26,27,28);1H2/t22-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 507.56 g/mol, XLogP of 4.23, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 67736603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).