[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium

C23H33NO8P+ — CID 67736792

IUPAC[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(O)OCCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H32NO8P/c1-24(2,3)23(27)21(17-22(25)26)32-33(28)30-16-8-7-15-29-18-11-13-20(14-12-18)31-19-9-5-4-6-10-19/h4-6,9-14,21,23,27-28H,7-8,15-17H2,1-3H3/p+1/t21-,23?,33?/m1/s1
InChIKeyNJUBCYQROHLLCJ-QHCNGOCISA-O
MW482.49 g/mol
LogP3.76
Rot. Bonds15

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

[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium (PubChem CID 67736792) has the molecular formula C23H33NO8P+ and a molecular weight of 482.49 g/mol. Its IUPAC name is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium
PubChem CID67736792
Molecular FormulaC23H33NO8P+
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(O)OCCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H32NO8P/c1-24(2,3)23(27)21(17-22(25)26)32-33(28)30-16-8-7-15-29-18-11-13-20(14-12-18)31-19-9-5-4-6-10-19/h4-6,9-14,21,23,27-28H,7-8,15-17H2,1-3H3/p+1/t21-,23?,33?/m1/s1
InChIKeyNJUBCYQROHLLCJ-QHCNGOCISA-O
XLogP3.76
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.76
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

[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736680
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
5-(4-phenoxyphenoxy)pentan-1-ol
CID 62229008
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium (CID 67736792) is [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium is C[N+](C)(C)C(O)[C@@H](CC(=O)O)OP(O)OCCCCOc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium?
The InChIKey is NJUBCYQROHLLCJ-QHCNGOCISA-O. The full InChI is InChI=1S/C23H32NO8P/c1-24(2,3)23(27)21(17-22(25)26)32-33(28)30-16-8-7-15-29-18-11-13-20(14-12-18)31-19-9-5-4-6-10-19/h4-6,9-14,21,23,27-28H,7-8,15-17H2,1-3H3/p+1/t21-,23?,33?/m1/s1.
What are the key properties of [(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium has a molecular weight of 482.49 g/mol, XLogP of 3.76, 15 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-(4-phenoxyphenoxy)butoxy]phosphanyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 67736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).