bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate

C32H40MnN8O15 — CID 139085032

IUPACbis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate
SMILESCC(N)=[NH2+].CC(N)=[NH2+].O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Mn+2]
InChIInChI=1S/2C14H8N2O4.2C2H6N2.Mn.7H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*1-2(3)4;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1H3,(H3,3,4);;7*1H2/q;;;;+2;;;;;;;/p-2
InChIKeyNDFDTUSIDLGIKW-UHFFFAOYSA-L
MW831.65 g/mol
LogP-10.51
Rot. Bonds4

About bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate

bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate (PubChem CID 139085032) has the molecular formula C32H40MnN8O15 and a molecular weight of 831.65 g/mol. Its IUPAC name is bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate.

Molecular Properties

Compound Namebis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate
PubChem CID139085032
Molecular FormulaC32H40MnN8O15
Molecular Weight831.65 g/mol
Exact Mass831.20
IUPAC Namebis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate
SMILESCC(N)=[NH2+].CC(N)=[NH2+].O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Mn+2]
InChIInChI=1S/2C14H8N2O4.2C2H6N2.Mn.7H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*1-2(3)4;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1H3,(H3,3,4);;7*1H2/q;;;;+2;;;;;;;/p-2
InChIKeyNDFDTUSIDLGIKW-UHFFFAOYSA-L
XLogP-10.51
TPSA535.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.65
LogP ≤ 5-10.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^,N.N')(dipicolinato-kappa^3^O^2^,N,O^6^)copper(II) trihydrate
CID 139059698
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139079946
Pentakis(cobalt(2+));cobalt(3+);hexakis(1,10-phenanthroline-2,9-dicarboxylate);chloride
CID 139089141
Bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
CID 139127545
Cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate
CID 139131133

Frequently Asked Questions

What is the IUPAC name of bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate?
The IUPAC name of bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate (CID 139085032) is bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate.
What is the SMILES notation for bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate?
The canonical SMILES for bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate is CC(N)=[NH2+].CC(N)=[NH2+].O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Mn+2].
What is the InChIKey of bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate?
The InChIKey is NDFDTUSIDLGIKW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H8N2O4.2C2H6N2.Mn.7H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*1-2(3)4;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1H3,(H3,3,4);;7*1H2/q;;;;+2;;;;;;;/p-2.
What are the key properties of bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate?
bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate has a molecular weight of 831.65 g/mol, XLogP of -10.51, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminoethylideneazanium);manganese(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);heptahydrate is sourced from PubChem (CID 139085032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).