benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide

C28H20IN5O8 — CID 139159374

IUPACbenzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[I-].c1cc(-c2nc(-c3ccncc3)c(-c3cc[nH+]cc3)[nH]2)ccn1
InChIInChI=1S/C18H13N5.C10H6O8.HI/c1-7-19-8-2-13(1)16-17(14-3-9-20-10-4-14)23-18(22-16)15-5-11-21-12-6-15;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-12H,(H,22,23);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H
InChIKeyCESDWETXDYSYCF-UHFFFAOYSA-N
MW681.40 g/mol
LogP0.50
Rot. Bonds7

About benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide

benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide (PubChem CID 139159374) has the molecular formula C28H20IN5O8 and a molecular weight of 681.40 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide
PubChem CID139159374
Molecular FormulaC28H20IN5O8
Molecular Weight681.40 g/mol
Exact Mass681.04
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[I-].c1cc(-c2nc(-c3ccncc3)c(-c3cc[nH+]cc3)[nH]2)ccn1
InChIInChI=1S/C18H13N5.C10H6O8.HI/c1-7-19-8-2-13(1)16-17(14-3-9-20-10-4-14)23-18(22-16)15-5-11-21-12-6-15;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-12H,(H,22,23);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H
InChIKeyCESDWETXDYSYCF-UHFFFAOYSA-N
XLogP0.50
TPSA217.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.40
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide (CID 139159374) is benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide.
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[I-].c1cc(-c2nc(-c3ccncc3)c(-c3cc[nH+]cc3)[nH]2)ccn1.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide?
The InChIKey is CESDWETXDYSYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5.C10H6O8.HI/c1-7-19-8-2-13(1)16-17(14-3-9-20-10-4-14)23-18(22-16)15-5-11-21-12-6-15;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-12H,(H,22,23);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H.
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide?
benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide has a molecular weight of 681.40 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide is sourced from PubChem (CID 139159374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).