[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium

C22H39NO9P+ — CID 67736658

IUPAC[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C(O)[N+](C)(C)C)c1
InChIInChI=1S/C22H38NO9P/c1-5-6-7-13-29-18-11-10-12-19(16-18)30-14-8-9-15-31-33(27,28)32-20(17-21(24)25)22(26)23(2,3)4/h10-12,16,20,22,26H,5-9,13-15,17H2,1-4H3,(H-,24,25,27,28)/p+1/t20-,22?/m1/s1
InChIKeyJEXODKAMYGPFBM-PSDZMVHGSA-O
MW492.53 g/mol
LogP3.42
Rot. Bonds18

About [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 67736658) has the molecular formula C22H39NO9P+ and a molecular weight of 492.53 g/mol. Its IUPAC name is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID67736658
Molecular FormulaC22H39NO9P+
Molecular Weight492.53 g/mol
Exact Mass492.24
IUPAC Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C(O)[N+](C)(C)C)c1
InChIInChI=1S/C22H38NO9P/c1-5-6-7-13-29-18-11-10-12-19(16-18)30-14-8-9-15-31-33(27,28)32-20(17-21(24)25)22(26)23(2,3)4/h10-12,16,20,22,26H,5-9,13-15,17H2,1-4H3,(H-,24,25,27,28)/p+1/t20-,22?/m1/s1
InChIKeyJEXODKAMYGPFBM-PSDZMVHGSA-O
XLogP3.42
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736680
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[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-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736673
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736596
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium
CID 67736792

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 67736658) is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium is CCCCCOc1cccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C(O)[N+](C)(C)C)c1.
What is the InChIKey of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is JEXODKAMYGPFBM-PSDZMVHGSA-O. The full InChI is InChI=1S/C22H38NO9P/c1-5-6-7-13-29-18-11-10-12-19(16-18)30-14-8-9-15-31-33(27,28)32-20(17-21(24)25)22(26)23(2,3)4/h10-12,16,20,22,26H,5-9,13-15,17H2,1-4H3,(H-,24,25,27,28)/p+1/t20-,22?/m1/s1.
What are the key properties of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 492.53 g/mol, XLogP of 3.42, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 67736658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).