[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate

C52H94N3O5P — CID 10930934

IUPAC[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(COP(OCCC#N)N(C(C)C)C(C)C)C(CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C52H94N3O5P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-42-51(56)54-49(45-59-61(58-44-38-43-53)55(46(3)4)47(5)6)50(60-52(57)48-39-34-33-35-40-48)41-36-31-29-27-25-23-20-18-16-14-12-10-8-2/h33-35,39-40,46-47,49-50H,7-32,36-38,41-42,44-45H2,1-6H3,(H,54,56)
InChIKeyRXGSBVPDFSPMBJ-UHFFFAOYSA-N
MW872.31 g/mol
LogP15.73
Rot. Bonds43

About [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate

[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate (PubChem CID 10930934) has the molecular formula C52H94N3O5P and a molecular weight of 872.31 g/mol. Its IUPAC name is [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate.

Molecular Properties

Compound Name[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate
PubChem CID10930934
Molecular FormulaC52H94N3O5P
Molecular Weight872.31 g/mol
Exact Mass871.69
IUPAC Name[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(COP(OCCC#N)N(C(C)C)C(C)C)C(CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C52H94N3O5P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-42-51(56)54-49(45-59-61(58-44-38-43-53)55(46(3)4)47(5)6)50(60-52(57)48-39-34-33-35-40-48)41-36-31-29-27-25-23-20-18-16-14-12-10-8-2/h33-35,39-40,46-47,49-50H,7-32,36-38,41-42,44-45H2,1-6H3,(H,54,56)
InChIKeyRXGSBVPDFSPMBJ-UHFFFAOYSA-N
XLogP15.73
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.31
LogP ≤ 515.73
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'}

Analyze [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate with MolForge

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Related Compounds

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
[(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate
CID 90436287
N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
CID 10865930
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
CID 174267875
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
[(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate
CID 24763484
N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide
CID 163974028
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide
CID 158653354
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate?
The IUPAC name of [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate (CID 10930934) is [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate.
What is the SMILES notation for [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate?
The canonical SMILES for [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate is CCCCCCCCCCCCCCCCCC(=O)NC(COP(OCCC#N)N(C(C)C)C(C)C)C(CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.
What is the InChIKey of [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate?
The InChIKey is RXGSBVPDFSPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94N3O5P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-42-51(56)54-49(45-59-61(58-44-38-43-53)55(46(3)4)47(5)6)50(60-52(57)48-39-34-33-35-40-48)41-36-31-29-27-25-23-20-18-16-14-12-10-8-2/h33-35,39-40,46-47,49-50H,7-32,36-38,41-42,44-45H2,1-6H3,(H,54,56).
What are the key properties of [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate?
[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate has a molecular weight of 872.31 g/mol, XLogP of 15.73, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate is sourced from PubChem (CID 10930934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).