methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate

C35H32N4NiO12 — CID 139081424

IUPACmethanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate
SMILESCO.Cc1ccc2cccc(O)c2[nH+]1.Cc1ccc2cccc(O)c2[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/2C10H9NO.2C7H5NO4.CH4O.Ni.H2O/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2;;/h2*2-6,12H,1H3;2*1-3H,(H,9,10)(H,11,12);2H,1H3;;1H2/q;;;;;+2;/p-2
InChIKeyHBOOCBMGHHRUNL-UHFFFAOYSA-L
MW759.35 g/mol
LogP-2.27
Rot. Bonds4

About methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate

methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate (PubChem CID 139081424) has the molecular formula C35H32N4NiO12 and a molecular weight of 759.35 g/mol. Its IUPAC name is methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate.

Molecular Properties

Compound Namemethanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate
PubChem CID139081424
Molecular FormulaC35H32N4NiO12
Molecular Weight759.35 g/mol
Exact Mass758.14
IUPAC Namemethanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate
SMILESCO.Cc1ccc2cccc(O)c2[nH+]1.Cc1ccc2cccc(O)c2[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/2C10H9NO.2C7H5NO4.CH4O.Ni.H2O/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2;;/h2*2-6,12H,1H3;2*1-3H,(H,9,10)(H,11,12);2H,1H3;;1H2/q;;;;;+2;/p-2
InChIKeyHBOOCBMGHHRUNL-UHFFFAOYSA-L
XLogP-2.27
TPSA306.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.35
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

bis(8-hydroxyquinoline-2-carboxylato-kappa^3^O^2^,N,O^8^)nickel(II) trihydrate
CID 139058663
Cobalt(2+);bis(8-hydroxyquinoline-2-carboxylate);trihydrate
CID 139065365
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)nickelate(II) trihydrate
CID 139078943
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
CID 139083399
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate
CID 139197928
Bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate
CID 139197929
Bis(acridin-10-ium-9-amine);cadmium(2+);bis(4-hydroxypyridine-2,6-dicarboxylate);tetrahydrate
CID 139197930
Acridin-10-ium;chromium(3+);bis(pyridine-2,6-dicarboxylate);dihydrate
CID 168339265
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate
CID 158907162
Cobalt;bis(2-(phenyliminomethyl)phenol);bis(pyridine-2-carboxylic acid);bis(quinolin-8-ol)
CID 161185608
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] hexanedioate;hexanedioic acid;2-methylquinolin-8-ol;hydrate
CID 161863240

Frequently Asked Questions

What is the IUPAC name of methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate?
The IUPAC name of methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate (CID 139081424) is methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate.
What is the SMILES notation for methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate?
The canonical SMILES for methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate is CO.Cc1ccc2cccc(O)c2[nH+]1.Cc1ccc2cccc(O)c2[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].
What is the InChIKey of methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate?
The InChIKey is HBOOCBMGHHRUNL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9NO.2C7H5NO4.CH4O.Ni.H2O/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2;;/h2*2-6,12H,1H3;2*1-3H,(H,9,10)(H,11,12);2H,1H3;;1H2/q;;;;;+2;/p-2.
What are the key properties of methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate?
methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate has a molecular weight of 759.35 g/mol, XLogP of -2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(2-methylquinolin-1-ium-8-ol);nickel(2+);bis(pyridine-2,6-dicarboxylate);hydrate is sourced from PubChem (CID 139081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).