[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide

C21H38NO9P — CID 22407864

IUPAC[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
SMILESCCCCOc1cccc(OCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C21H36NO8P.H2O/c1-5-6-12-27-18-10-9-11-19(15-18)28-13-7-8-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4;/h9-11,15,20H,5-8,12-14,16-17H2,1-4H3,(H-,23,24,25,26);1H2
InChIKeyBCWCOKMIDSJNBC-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.53
Rot. Bonds17

About [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide

[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide (PubChem CID 22407864) has the molecular formula C21H38NO9P and a molecular weight of 479.51 g/mol. Its IUPAC name is [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
PubChem CID22407864
Molecular FormulaC21H38NO9P
Molecular Weight479.51 g/mol
Exact Mass479.23
IUPAC Name[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
SMILESCCCCOc1cccc(OCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C21H36NO8P.H2O/c1-5-6-12-27-18-10-9-11-19(15-18)28-13-7-8-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4;/h9-11,15,20H,5-8,12-14,16-17H2,1-4H3,(H-,23,24,25,26);1H2
InChIKeyBCWCOKMIDSJNBC-UHFFFAOYSA-N
XLogP3.53
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.53
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-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736603
[(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)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[(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
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918
[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228437

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide (CID 22407864) is [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide is CCCCOc1cccc(OCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.[OH-].
What is the InChIKey of [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The InChIKey is BCWCOKMIDSJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO8P.H2O/c1-5-6-12-27-18-10-9-11-19(15-18)28-13-7-8-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4;/h9-11,15,20H,5-8,12-14,16-17H2,1-4H3,(H-,23,24,25,26);1H2.
What are the key properties of [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide has a molecular weight of 479.51 g/mol, XLogP of 3.53, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 22407864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).