2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C34H53N2O14P2+ — CID 71610629

IUPAC2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[C@H](N)C(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)COP(=O)(O)OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1
InChIInChI=1S/C34H52N2O14P2/c1-27(35)34(39)49-30(25-47-51(40,41)46-22-21-36(2,3)4)26-48-52(42,43)50-31(23-44-32(37)19-11-17-28-13-7-5-8-14-28)24-45-33(38)20-12-18-29-15-9-6-10-16-29/h5-10,13-16,27,30-31H,11-12,17-26,35H2,1-4H3,(H-,40,41,42,43)/p+1/t27-,30?/m0/s1
InChIKeyLARGTMORIKMVBZ-CEBUJLNPSA-O
MW775.75 g/mol
LogP3.72
Rot. Bonds26

About 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 71610629) has the molecular formula C34H53N2O14P2+ and a molecular weight of 775.75 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID71610629
Molecular FormulaC34H53N2O14P2+
Molecular Weight775.75 g/mol
Exact Mass775.30
IUPAC Name2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[C@H](N)C(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)COP(=O)(O)OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1
InChIInChI=1S/C34H52N2O14P2/c1-27(35)34(39)49-30(25-47-51(40,41)46-22-21-36(2,3)4)26-48-52(42,43)50-31(23-44-32(37)19-11-17-28-13-7-5-8-14-28)24-45-33(38)20-12-18-29-15-9-6-10-16-29/h5-10,13-16,27,30-31H,11-12,17-26,35H2,1-4H3,(H-,40,41,42,43)/p+1/t27-,30?/m0/s1
InChIKeyLARGTMORIKMVBZ-CEBUJLNPSA-O
XLogP3.72
TPSA216.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.75
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
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-[[(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 71610629) is 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[C@H](N)C(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)COP(=O)(O)OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1.
What is the InChIKey of 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LARGTMORIKMVBZ-CEBUJLNPSA-O. The full InChI is InChI=1S/C34H52N2O14P2/c1-27(35)34(39)49-30(25-47-51(40,41)46-22-21-36(2,3)4)26-48-52(42,43)50-31(23-44-32(37)19-11-17-28-13-7-5-8-14-28)24-45-33(38)20-12-18-29-15-9-6-10-16-29/h5-10,13-16,27,30-31H,11-12,17-26,35H2,1-4H3,(H-,40,41,42,43)/p+1/t27-,30?/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 775.75 g/mol, XLogP of 3.72, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71610629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).