nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate

C26H28N4NiO13 — CID 139145705

IUPACnickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/C12H10N2.2C7H5NO4.Ni.5H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;5*1H2/q;;;+2;;;;;/p-2/b2-1+;;;;;;;;
InChIKeyBMVMKGJWAXPXOW-SRTAMGJPSA-L
MW663.22 g/mol
LogP-7.02
Rot. Bonds6

About nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate

nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate (PubChem CID 139145705) has the molecular formula C26H28N4NiO13 and a molecular weight of 663.22 g/mol. Its IUPAC name is nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate.

Molecular Properties

Compound Namenickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate
PubChem CID139145705
Molecular FormulaC26H28N4NiO13
Molecular Weight663.22 g/mol
Exact Mass662.10
IUPAC Namenickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/C12H10N2.2C7H5NO4.Ni.5H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;5*1H2/q;;;+2;;;;;/p-2/b2-1+;;;;;;;;
InChIKeyBMVMKGJWAXPXOW-SRTAMGJPSA-L
XLogP-7.02
TPSA372.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.22
LogP ≤ 5-7.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539
Ru(II)(bda)(pic)2NH3
CID 138455540
[Ru(III)(bda)(pic)2NH3][PF6]
CID 138455541
2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-kappa^2^O^2^,O^6^)iron(III) trihydrate
CID 139068726
Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
CID 139070232
Piperazinediium bis(pyridine-2,6-dicarboxylato)nickelate(II) tetrahydrate
CID 139072196
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
CID 139074502

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate?
The IUPAC name of nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate (CID 139145705) is nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate.
What is the SMILES notation for nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate?
The canonical SMILES for nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].
What is the InChIKey of nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate?
The InChIKey is BMVMKGJWAXPXOW-SRTAMGJPSA-L. The full InChI is InChI=1S/C12H10N2.2C7H5NO4.Ni.5H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;5*1H2/q;;;+2;;;;;/p-2/b2-1+;;;;;;;;.
What are the key properties of nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate?
nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate has a molecular weight of 663.22 g/mol, XLogP of -7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate is sourced from PubChem (CID 139145705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).