2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C38H78N2O6P+ — CID 138255592

IUPAC2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b31-29+
InChIKeyRRXKPOUUUOSVDP-OWWNRXNESA-O
MW690.02 g/mol
LogP10.02
Rot. Bonds35

About 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138255592) has the molecular formula C38H78N2O6P+ and a molecular weight of 690.02 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138255592
Molecular FormulaC38H78N2O6P+
Molecular Weight690.02 g/mol
Exact Mass689.56
IUPAC Name2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b31-29+
InChIKeyRRXKPOUUUOSVDP-OWWNRXNESA-O
XLogP10.02
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.02
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46891764
2-[hydroxy-[(E)-3-hydroxy-2-(tritriacontanoylamino)icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138144410
2-[hydroxy-[(E)-3-hydroxy-2-(tetradecanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138245471
2-[[(E)-2-(dotriacontanoylamino)-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138317179
2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138295217
2-[[(E)-2-(henicosanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138252612
2-[[(E,2R,3S)-2-(dodecanoylamino)-3-hydroxyhenicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134777081
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134741689
2-[hydroxy-[(Z,2S,3R)-3-hydroxy-2-(undecanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172991103
2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138196580
2-[hydroxy-[(E)-3-hydroxy-2-(pentatriacontanoylamino)octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138256043
2-[[(E)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138280186

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138255592) is 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RRXKPOUUUOSVDP-OWWNRXNESA-O. The full InChI is InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b31-29+.
What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 690.02 g/mol, XLogP of 10.02, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138255592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).