cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate

C24H33CeN12O15 — CID 139070499

IUPACcerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ce+3]
InChIInChI=1S/3C7H5NO4.3CH5N3.Ce.3H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*2-1(3)4;;;;/h3*1-3H,(H,9,10)(H,11,12);3*(H5,2,3,4);;3*1H2/q;;;;;;+3;;;/p-3
InChIKeyLNKCVNIRXMYMPM-UHFFFAOYSA-K
MW869.71 g/mol
LogP-17.99
Rot. Bonds6

About cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate

cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate (PubChem CID 139070499) has the molecular formula C24H33CeN12O15 and a molecular weight of 869.71 g/mol. Its IUPAC name is cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate.

Molecular Properties

Compound Namecerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate
PubChem CID139070499
Molecular FormulaC24H33CeN12O15
Molecular Weight869.71 g/mol
Exact Mass869.12
IUPAC Namecerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ce+3]
InChIInChI=1S/3C7H5NO4.3CH5N3.Ce.3H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*2-1(3)4;;;;/h3*1-3H,(H,9,10)(H,11,12);3*(H5,2,3,4);;3*1H2/q;;;;;;+3;;;/p-3
InChIKeyLNKCVNIRXMYMPM-UHFFFAOYSA-K
XLogP-17.99
TPSA606.84 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.71
LogP ≤ 5-17.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567441
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 138403150
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 155289233
12-Oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CID 164607221
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
CID 164664479
pyridine-2,6-dicarboxylato-2,6-bis(hydroxymethyl)pyridine-nickel(II) monohydrate
CID 139045390
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
CID 139064669
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
CID 139069358
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')cadmate(II)
CID 139070014

Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate?
The IUPAC name of cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate (CID 139070499) is cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate.
What is the SMILES notation for cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate?
The canonical SMILES for cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate is NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ce+3].
What is the InChIKey of cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate?
The InChIKey is LNKCVNIRXMYMPM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H5NO4.3CH5N3.Ce.3H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*2-1(3)4;;;;/h3*1-3H,(H,9,10)(H,11,12);3*(H5,2,3,4);;3*1H2/q;;;;;;+3;;;/p-3.
What are the key properties of cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate?
cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate has a molecular weight of 869.71 g/mol, XLogP of -17.99, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);trihydrate is sourced from PubChem (CID 139070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).