[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide

C21H37ClNO8P — CID 67736692

IUPAC[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1cccc(Cl)c1.[OH-]
InChIInChI=1S/C21H35ClNO7P.H2O/c1-23(2,3)17-20(16-21(24)25)30-31(26,27)29-14-9-7-5-4-6-8-13-28-19-12-10-11-18(22)15-19;/h10-12,15,20H,4-9,13-14,16-17H2,1-3H3,(H-,24,25,26,27);1H2/t20-;/m1./s1
InChIKeyYFIFILDAAQAECJ-VEIFNGETSA-N
MW497.95 g/mol
LogP4.57
Rot. Bonds17

About [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide

[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 67736692) has the molecular formula C21H37ClNO8P and a molecular weight of 497.95 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
PubChem CID67736692
Molecular FormulaC21H37ClNO8P
Molecular Weight497.95 g/mol
Exact Mass497.19
IUPAC Name[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1cccc(Cl)c1.[OH-]
InChIInChI=1S/C21H35ClNO7P.H2O/c1-23(2,3)17-20(16-21(24)25)30-31(26,27)29-14-9-7-5-4-6-8-13-28-19-12-10-11-18(22)15-19;/h10-12,15,20H,4-9,13-14,16-17H2,1-3H3,(H-,24,25,26,27);1H2/t20-;/m1./s1
InChIKeyYFIFILDAAQAECJ-VEIFNGETSA-N
XLogP4.57
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.57
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'}

Analyze [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[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-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[(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
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 19940044
[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 67736739
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736673

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide (CID 67736692) is [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide is C[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1cccc(Cl)c1.[OH-].
What is the InChIKey of [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide?
The InChIKey is YFIFILDAAQAECJ-VEIFNGETSA-N. The full InChI is InChI=1S/C21H35ClNO7P.H2O/c1-23(2,3)17-20(16-21(24)25)30-31(26,27)29-14-9-7-5-4-6-8-13-28-19-12-10-11-18(22)15-19;/h10-12,15,20H,4-9,13-14,16-17H2,1-3H3,(H-,24,25,26,27);1H2/t20-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide?
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 497.95 g/mol, XLogP of 4.57, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 67736692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).