3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate

C37H73NO8P- — CID 176746406

IUPAC3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCCCN)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-36(39)43-33-35(34-45-47(41,42)44-32-28-31-38)46-37(40)30-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/p-1/t35-/m0/s1
InChIKeyQCBQDDNWZTWWJV-DHUJRADRSA-M
MW690.96 g/mol
LogP9.86
Rot. Bonds37

About 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate

3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate (PubChem CID 176746406) has the molecular formula C37H73NO8P- and a molecular weight of 690.96 g/mol. Its IUPAC name is 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate.

Molecular Properties

Compound Name3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
PubChem CID176746406
Molecular FormulaC37H73NO8P-
Molecular Weight690.96 g/mol
Exact Mass690.51
IUPAC Name3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCCCN)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-36(39)43-33-35(34-45-47(41,42)44-32-28-31-38)46-37(40)30-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/p-1/t35-/m0/s1
InChIKeyQCBQDDNWZTWWJV-DHUJRADRSA-M
XLogP9.86
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate?
The IUPAC name of 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate (CID 176746406) is 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate.
What is the SMILES notation for 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate?
The canonical SMILES for 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCCCN)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate?
The InChIKey is QCBQDDNWZTWWJV-DHUJRADRSA-M. The full InChI is InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-36(39)43-33-35(34-45-47(41,42)44-32-28-31-38)46-37(40)30-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/p-1/t35-/m0/s1.
What are the key properties of 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate?
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate has a molecular weight of 690.96 g/mol, XLogP of 9.86, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate is sourced from PubChem (CID 176746406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).