[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium

C48H85N7O7P+ — CID 44552035

IUPAC[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)Cc1cn(Cc2ccc3nonc3c2)nn1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H84N7O7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(56)46(49-48(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-61-63(58,59)60-36-35-55(3,4)40-43-39-54(53-50-43)38-42-33-34-44-45(37-42)52-62-51-44/h29,31,33-34,37,39,46-47,56H,5-28,30,32,35-36,38,40-41H2,1-4H3,(H-,49,57,58,59)/p+1/b31-29+/t46-,47+/m0/s1
InChIKeyXPFILYFKQPVNHB-SNRBZAAUSA-O
MW903.22 g/mol
LogP11.16
Rot. Bonds40

About [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium

[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium (PubChem CID 44552035) has the molecular formula C48H85N7O7P+ and a molecular weight of 903.22 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium
PubChem CID44552035
Molecular FormulaC48H85N7O7P+
Molecular Weight903.22 g/mol
Exact Mass902.62
IUPAC Name[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)Cc1cn(Cc2ccc3nonc3c2)nn1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H84N7O7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(56)46(49-48(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-61-63(58,59)60-36-35-55(3,4)40-43-39-54(53-50-43)38-42-33-34-44-45(37-42)52-62-51-44/h29,31,33-34,37,39,46-47,56H,5-28,30,32,35-36,38,40-41H2,1-4H3,(H-,49,57,58,59)/p+1/b31-29+/t46-,47+/m0/s1
InChIKeyXPFILYFKQPVNHB-SNRBZAAUSA-O
XLogP11.16
TPSA174.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.22
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium (CID 44552035) is [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)Cc1cn(Cc2ccc3nonc3c2)nn1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is XPFILYFKQPVNHB-SNRBZAAUSA-O. The full InChI is InChI=1S/C48H84N7O7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(56)46(49-48(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-61-63(58,59)60-36-35-55(3,4)40-43-39-54(53-50-43)38-42-33-34-44-45(37-42)52-62-51-44/h29,31,33-34,37,39,46-47,56H,5-28,30,32,35-36,38,40-41H2,1-4H3,(H-,49,57,58,59)/p+1/b31-29+/t46-,47+/m0/s1.
What are the key properties of [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 903.22 g/mol, XLogP of 11.16, 40 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 44552035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).