cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)

C33H37CeCl3N4O4 — CID 139073271

IUPACcerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)
SMILESClC(Cl)Cl.[Ce+4].[O-]c1ccccc1CNCCNCc1ccccc1[O-].[O-]c1ccccc1CNCCNCc1ccccc1[O-]
InChIInChI=1S/2C16H20N2O2.CHCl3.Ce/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1(3)4;/h2*1-8,17-20H,9-12H2;1H;/q;;;+4/p-4
InChIKeyLVEPYYGBWGHTAB-UHFFFAOYSA-J
MW800.16 g/mol
LogP3.41
Rot. Bonds14

About cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)

cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate) (PubChem CID 139073271) has the molecular formula C33H37CeCl3N4O4 and a molecular weight of 800.16 g/mol. Its IUPAC name is cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate).

Molecular Properties

Compound Namecerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)
PubChem CID139073271
Molecular FormulaC33H37CeCl3N4O4
Molecular Weight800.16 g/mol
Exact Mass798.09
IUPAC Namecerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)
SMILESClC(Cl)Cl.[Ce+4].[O-]c1ccccc1CNCCNCc1ccccc1[O-].[O-]c1ccccc1CNCCNCc1ccccc1[O-]
InChIInChI=1S/2C16H20N2O2.CHCl3.Ce/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1(3)4;/h2*1-8,17-20H,9-12H2;1H;/q;;;+4/p-4
InChIKeyLVEPYYGBWGHTAB-UHFFFAOYSA-J
XLogP3.41
TPSA140.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.16
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)?
The IUPAC name of cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate) (CID 139073271) is cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate).
What is the SMILES notation for cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)?
The canonical SMILES for cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate) is ClC(Cl)Cl.[Ce+4].[O-]c1ccccc1CNCCNCc1ccccc1[O-].[O-]c1ccccc1CNCCNCc1ccccc1[O-].
What is the InChIKey of cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)?
The InChIKey is LVEPYYGBWGHTAB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H20N2O2.CHCl3.Ce/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1(3)4;/h2*1-8,17-20H,9-12H2;1H;/q;;;+4/p-4.
What are the key properties of cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)?
cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate) has a molecular weight of 800.16 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate) is sourced from PubChem (CID 139073271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).