bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate

C42H50Cr2N8O28 — CID 139200729

IUPACbis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate
SMILESCN(C)c1cc[nH+]cc1.CN(C)c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3].[Cr+3]
InChIInChI=1S/2C7H10N2.4C7H5NO5.2Cr.8H2O/c2*1-9(2)7-3-5-8-6-4-7;4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;;;;;;/h2*3-6H,1-2H3;4*1-2H,(H,8,9)(H,10,11)(H,12,13);;;8*1H2/q;;;;;;2*+3;;;;;;;;/p-6
InChIKeyREPORBOOOXRSQT-UHFFFAOYSA-H
MW1218.88 g/mol
LogP-15.41
Rot. Bonds10

About bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate

bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate (PubChem CID 139200729) has the molecular formula C42H50Cr2N8O28 and a molecular weight of 1218.88 g/mol. Its IUPAC name is bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate.

Molecular Properties

Compound Namebis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate
PubChem CID139200729
Molecular FormulaC42H50Cr2N8O28
Molecular Weight1218.88 g/mol
Exact Mass1218.15
IUPAC Namebis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate
SMILESCN(C)c1cc[nH+]cc1.CN(C)c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3].[Cr+3]
InChIInChI=1S/2C7H10N2.4C7H5NO5.2Cr.8H2O/c2*1-9(2)7-3-5-8-6-4-7;4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;;;;;;/h2*3-6H,1-2H3;4*1-2H,(H,8,9)(H,10,11)(H,12,13);;;8*1H2/q;;;;;;2*+3;;;;;;;;/p-6
InChIKeyREPORBOOOXRSQT-UHFFFAOYSA-H
XLogP-15.41
TPSA740.28 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.88
LogP ≤ 5-15.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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Related Compounds

(Propane-1,3-diammonium) bis(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)zinc(II) 3.5-hydrate
CID 139077649
mu-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
CID 139083110
tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
CID 139129623
4,4'-Bipyridine-1,1'-diium diaquabis(mu~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)dieuropium(III) octahydrate
CID 168308076
4,4'-Bipyridine-1,1'-diium diaquabis(mu~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate
CID 168308077
triaqua di-4-hydroxypyridine 2,6-dicarboxylate mono-neodymium(III), 4-hydroxypyridine, dihydrate, [Nd(C~7~H~3~NO~5~)~2~(C~5~H~6~NO).3H~2~O].2H~2~O
CID 168344209

Frequently Asked Questions

What is the IUPAC name of bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate?
The IUPAC name of bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate (CID 139200729) is bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate.
What is the SMILES notation for bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate?
The canonical SMILES for bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate is CN(C)c1cc[nH+]cc1.CN(C)c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3].[Cr+3].
What is the InChIKey of bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate?
The InChIKey is REPORBOOOXRSQT-UHFFFAOYSA-H. The full InChI is InChI=1S/2C7H10N2.4C7H5NO5.2Cr.8H2O/c2*1-9(2)7-3-5-8-6-4-7;4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;;;;;;/h2*3-6H,1-2H3;4*1-2H,(H,8,9)(H,10,11)(H,12,13);;;8*1H2/q;;;;;;2*+3;;;;;;;;/p-6.
What are the key properties of bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate?
bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate has a molecular weight of 1218.88 g/mol, XLogP of -15.41, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate is sourced from PubChem (CID 139200729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).