chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate

C19H18CrN5O12 — CID 139075283

IUPACchromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate
SMILESNc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3]
InChIInChI=1S/2C7H5NO5.C5H7N3.Cr.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3
InChIKeyUXTSGUPZMKPEBM-UHFFFAOYSA-K
MW560.37 g/mol
LogP-6.96
Rot. Bonds4

About chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate

chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate (PubChem CID 139075283) has the molecular formula C19H18CrN5O12 and a molecular weight of 560.37 g/mol. Its IUPAC name is chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate.

Molecular Properties

Compound Namechromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate
PubChem CID139075283
Molecular FormulaC19H18CrN5O12
Molecular Weight560.37 g/mol
Exact Mass560.04
IUPAC Namechromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate
SMILESNc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3]
InChIInChI=1S/2C7H5NO5.C5H7N3.Cr.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3
InChIKeyUXTSGUPZMKPEBM-UHFFFAOYSA-K
XLogP-6.96
TPSA355.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.37
LogP ≤ 5-6.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate?
The IUPAC name of chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate (CID 139075283) is chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate.
What is the SMILES notation for chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate?
The canonical SMILES for chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate is Nc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cr+3].
What is the InChIKey of chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate?
The InChIKey is UXTSGUPZMKPEBM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C7H5NO5.C5H7N3.Cr.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3.
What are the key properties of chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate?
chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate has a molecular weight of 560.37 g/mol, XLogP of -6.96, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);bis(4-hydroxypyridine-2,6-dicarboxylate);pyridin-1-ium-2,6-diamine;dihydrate is sourced from PubChem (CID 139075283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).