[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

C22H34N2O6P+ — CID 87785618

IUPAC[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
SMILESCCOC(=O)c1cc(COP[N+](OCCC#N)(C(C)C)C(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C22H34N2O6P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31-24(16(3)4,17(5)6)29-11-9-10-23/h12-14,16-17,31H,7-9,11,15H2,1-6H3/q+1
InChIKeyWXPQYCMYURJWGH-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.54
Rot. Bonds13

About [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (PubChem CID 87785618) has the molecular formula C22H34N2O6P+ and a molecular weight of 453.50 g/mol. Its IUPAC name is [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
PubChem CID87785618
Molecular FormulaC22H34N2O6P+
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
SMILESCCOC(=O)c1cc(COP[N+](OCCC#N)(C(C)C)C(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C22H34N2O6P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31-24(16(3)4,17(5)6)29-11-9-10-23/h12-14,16-17,31H,7-9,11,15H2,1-6H3/q+1
InChIKeyWXPQYCMYURJWGH-UHFFFAOYSA-N
XLogP4.54
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 10109468
[2-Benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate
CID 15409180
Benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
CID 18439221
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 18439237
Ethyl 3-[(2-cyanoaziridin-1-yl)oxymethyl]benzoate
CID 20396947
Diethyl 5-[[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]methyl]-1,3-benzenedicarboxylate
CID 21904440
Ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 58721659
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-ethoxycarbonyl-2-ethylbenzoic acid
CID 69501373
CID 70904325
CID 70904325
Bis[2-(diethylamino)ethyl] benzene-1,3-dicarboxylate
CID 86199407
Aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 87256095
Aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate
CID 87256096

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The IUPAC name of [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (CID 87785618) is [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.
What is the SMILES notation for [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The canonical SMILES for [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is CCOC(=O)c1cc(COP[N+](OCCC#N)(C(C)C)C(C)C)cc(C(=O)OCC)c1.
What is the InChIKey of [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The InChIKey is WXPQYCMYURJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31-24(16(3)4,17(5)6)29-11-9-10-23/h12-14,16-17,31H,7-9,11,15H2,1-6H3/q+1.
What are the key properties of [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
[3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium has a molecular weight of 453.50 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(ethoxycarbonyl)phenyl]methoxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is sourced from PubChem (CID 87785618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).