[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium

C24H37NO8P+ — CID 54461312

IUPAC[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCOc1ccc2ccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc2c1
InChIInChI=1S/C24H36NO8P/c1-5-12-30-21-10-8-19-9-11-22(16-20(19)15-21)31-13-6-7-14-32-34(28,29)33-23(17-24(26)27)18-25(2,3)4/h8-11,15-16,23H,5-7,12-14,17-18H2,1-4H3,(H-,26,27,28,29)/p+1/t23-/m1/s1
InChIKeyXBUVAPBVBMIXKA-HSZRJFAPSA-O
MW498.53 g/mol
LogP4.47
Rot. Bonds16

About [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 54461312) has the molecular formula C24H37NO8P+ and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID54461312
Molecular FormulaC24H37NO8P+
Molecular Weight498.53 g/mol
Exact Mass498.23
IUPAC Name[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCOc1ccc2ccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc2c1
InChIInChI=1S/C24H36NO8P/c1-5-12-30-21-10-8-19-9-11-22(16-20(19)15-21)31-13-6-7-14-32-34(28,29)33-23(17-24(26)27)18-25(2,3)4/h8-11,15-16,23H,5-7,12-14,17-18H2,1-4H3,(H-,26,27,28,29)/p+1/t23-/m1/s1
InChIKeyXBUVAPBVBMIXKA-HSZRJFAPSA-O
XLogP4.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.47
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
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[(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-[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-[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
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 19940044

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 54461312) is [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium is CCCOc1ccc2ccc(OCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc2c1.
What is the InChIKey of [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is XBUVAPBVBMIXKA-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H36NO8P/c1-5-12-30-21-10-8-19-9-11-22(16-20(19)15-21)31-13-6-7-14-32-34(28,29)33-23(17-24(26)27)18-25(2,3)4/h8-11,15-16,23H,5-7,12-14,17-18H2,1-4H3,(H-,26,27,28,29)/p+1/t23-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 498.53 g/mol, XLogP of 4.47, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 54461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).