2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H65NO8P+ — CID 100939635

IUPAC2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCc1ccccc1)OC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H64NO8P/c1-41(2,3)32-33-47-50(44,45)48-35-38(49-40(43)31-23-13-9-5-7-11-17-25-37-28-20-15-21-29-37)34-46-39(42)30-22-12-8-4-6-10-16-24-36-26-18-14-19-27-36/h14-15,18-21,26-29,38H,4-13,16-17,22-25,30-35H2,1-3H3/p+1/t38-/m1/s1
InChIKeyOPEITUHHQFVBRV-KXQOOQHDSA-O
MW718.93 g/mol
LogP9.01
Rot. Bonds30

About 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 100939635) has the molecular formula C40H65NO8P+ and a molecular weight of 718.93 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID100939635
Molecular FormulaC40H65NO8P+
Molecular Weight718.93 g/mol
Exact Mass718.44
IUPAC Name2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCc1ccccc1)OC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H64NO8P/c1-41(2,3)32-33-47-50(44,45)48-35-38(49-40(43)31-23-13-9-5-7-11-17-25-37-28-20-15-21-29-37)34-46-39(42)30-22-12-8-4-6-10-16-24-36-26-18-14-19-27-36/h14-15,18-21,26-29,38H,4-13,16-17,22-25,30-35H2,1-3H3/p+1/t38-/m1/s1
InChIKeyOPEITUHHQFVBRV-KXQOOQHDSA-O
XLogP9.01
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 59.01
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[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71610629
2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71720896
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844
2-[hydroxy-[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134734435
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 100939635) is 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCc1ccccc1)OC(=O)CCCCCCCCCc1ccccc1.
What is the InChIKey of 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OPEITUHHQFVBRV-KXQOOQHDSA-O. The full InChI is InChI=1S/C40H64NO8P/c1-41(2,3)32-33-47-50(44,45)48-35-38(49-40(43)31-23-13-9-5-7-11-17-25-37-28-20-15-21-29-37)34-46-39(42)30-22-12-8-4-6-10-16-24-36-26-18-14-19-27-36/h14-15,18-21,26-29,38H,4-13,16-17,22-25,30-35H2,1-3H3/p+1/t38-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 718.93 g/mol, XLogP of 9.01, 30 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(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100939635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).