[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium

C23H33NO8P+ — CID 22407991

IUPAC[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H32NO8P/c1-24(2,3)18-22(17-23(25)26)32-33(27,28)30-16-8-7-15-29-19-11-13-21(14-12-19)31-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H-,25,26,27,28)/p+1
InChIKeyBHDGBYCMTLCFNM-UHFFFAOYSA-O
MW482.49 g/mol
LogP4.32
Rot. Bonds15

About [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium

[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 22407991) has the molecular formula C23H33NO8P+ and a molecular weight of 482.49 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID22407991
Molecular FormulaC23H33NO8P+
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H32NO8P/c1-24(2,3)18-22(17-23(25)26)32-33(27,28)30-16-8-7-15-29-19-11-13-21(14-12-19)31-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H-,25,26,27,28)/p+1
InChIKeyBHDGBYCMTLCFNM-UHFFFAOYSA-O
XLogP4.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.32
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'}

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Related Compounds

[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
[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
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[(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-[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
[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228437
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 19940044

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 22407991) is [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCOc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is BHDGBYCMTLCFNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32NO8P/c1-24(2,3)18-22(17-23(25)26)32-33(27,28)30-16-8-7-15-29-19-11-13-21(14-12-19)31-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H-,25,26,27,28)/p+1.
What are the key properties of [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 482.49 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 22407991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).