2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H65NO8P+ — CID 100939639

IUPAC2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H64NO8P/c1-49(2,3)36-37-55-58(52,53)56-39-46(57-48(51)27-19-9-5-7-13-21-41-30-34-45(35-31-41)43-24-16-11-17-25-43)38-54-47(50)26-18-8-4-6-12-20-40-28-32-44(33-29-40)42-22-14-10-15-23-42/h10-11,14-17,22-25,28-35,46H,4-9,12-13,18-21,26-27,36-39H2,1-3H3/p+1/t46-/m1/s1
InChIKeyYRYIYRSXFCSCOI-YACUFSJGSA-O
MW815.02 g/mol
LogP10.78
Rot. Bonds28

About 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 100939639) has the molecular formula C48H65NO8P+ and a molecular weight of 815.02 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID100939639
Molecular FormulaC48H65NO8P+
Molecular Weight815.02 g/mol
Exact Mass814.44
IUPAC Name2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H64NO8P/c1-49(2,3)36-37-55-58(52,53)56-39-46(57-48(51)27-19-9-5-7-13-21-41-30-34-45(35-31-41)43-24-16-11-17-25-43)38-54-47(50)26-18-8-4-6-12-20-40-28-32-44(33-29-40)42-22-14-10-15-23-42/h10-11,14-17,22-25,28-35,46H,4-9,12-13,18-21,26-27,36-39H2,1-3H3/p+1/t46-/m1/s1
InChIKeyYRYIYRSXFCSCOI-YACUFSJGSA-O
XLogP10.78
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 510.78
H-Bond Donors ≤ 51
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

2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71720896
2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71610629
2-[(2-decanoyloxy-3-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384203
2-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5312989
2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313810
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 100939639) is 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YRYIYRSXFCSCOI-YACUFSJGSA-O. The full InChI is InChI=1S/C48H64NO8P/c1-49(2,3)36-37-55-58(52,53)56-39-46(57-48(51)27-19-9-5-7-13-21-41-30-34-45(35-31-41)43-24-16-11-17-25-43)38-54-47(50)26-18-8-4-6-12-20-40-28-32-44(33-29-40)42-22-14-10-15-23-42/h10-11,14-17,22-25,28-35,46H,4-9,12-13,18-21,26-27,36-39H2,1-3H3/p+1/t46-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 815.02 g/mol, XLogP of 10.78, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100939639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).