bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)

C60H68N8O12 — CID 139064696

IUPACbis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)
SMILESCCOC(C)=O.CCOC(C)=O.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
InChIInChI=1S/2C14H16N2.4C6H5NO2.2C4H8O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;4*8-6(9)5-2-1-3-7-4-5;2*1-3-6-4(2)5/h2*1-10,13-14H,15-16H2;4*1-4H,(H,8,9);2*3H2,1-2H3/t2*13-,14-;;;;;;/m11....../s1
InChIKeyGSZXDHWLKFQFEU-RPIZRMFBSA-N
MW1093.25 g/mol
LogP0.82
Rot. Bonds12

About bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)

bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) (PubChem CID 139064696) has the molecular formula C60H68N8O12 and a molecular weight of 1093.25 g/mol. Its IUPAC name is bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate).

Molecular Properties

Compound Namebis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)
PubChem CID139064696
Molecular FormulaC60H68N8O12
Molecular Weight1093.25 g/mol
Exact Mass1092.50
IUPAC Namebis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)
SMILESCCOC(C)=O.CCOC(C)=O.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
InChIInChI=1S/2C14H16N2.4C6H5NO2.2C4H8O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;4*8-6(9)5-2-1-3-7-4-5;2*1-3-6-4(2)5/h2*1-10,13-14H,15-16H2;4*1-4H,(H,8,9);2*3H2,1-2H3/t2*13-,14-;;;;;;/m11....../s1
InChIKeyGSZXDHWLKFQFEU-RPIZRMFBSA-N
XLogP0.82
TPSA375.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.25
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) with MolForge

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Related Compounds

Niceritrol
CID 4476
[Tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-lambda5-stibanyl] pyridine-3-carboxylate
CID 16696458
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
Flunarizinium nicotinate
CID 139061879
acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)
CID 139064697
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
Dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate
CID 139202728
Bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate
CID 139240859
Diaquabis(4-methylaminobenzoato-kappaO)bis(nicotinamide-kappaN^1^)cobalt(II)
CID 168309823
1,2-Diphenylethylazanium;pyridine-3-carboxylate
CID 24209727
[3-(Pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate;hydrochloride
CID 14748796
[2-(Pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
CID 19900601

Frequently Asked Questions

What is the IUPAC name of bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)?
The IUPAC name of bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) (CID 139064696) is bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate).
What is the SMILES notation for bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)?
The canonical SMILES for bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) is CCOC(C)=O.CCOC(C)=O.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.
What is the InChIKey of bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)?
The InChIKey is GSZXDHWLKFQFEU-RPIZRMFBSA-N. The full InChI is InChI=1S/2C14H16N2.4C6H5NO2.2C4H8O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;4*8-6(9)5-2-1-3-7-4-5;2*1-3-6-4(2)5/h2*1-10,13-14H,15-16H2;4*1-4H,(H,8,9);2*3H2,1-2H3/t2*13-,14-;;;;;;/m11....../s1.
What are the key properties of bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)?
bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) has a molecular weight of 1093.25 g/mol, XLogP of 0.82, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate) is sourced from PubChem (CID 139064696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).