1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate

C27H22N4O8+2 — CID 59270620

IUPAC1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate
SMILESC[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C
InChIInChI=1S/C27H20N4O8/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2/h3-14H,15H2,1-2H3/p+2
InChIKeyOPKUXVGRDJPBFO-UHFFFAOYSA-P
MW530.49 g/mol
LogP-2.13
Rot. Bonds8

About 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate

1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate (PubChem CID 59270620) has the molecular formula C27H22N4O8+2 and a molecular weight of 530.49 g/mol. Its IUPAC name is 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate
PubChem CID59270620
Molecular FormulaC27H22N4O8+2
Molecular Weight530.49 g/mol
Exact Mass530.14
IUPAC Name1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate
SMILESC[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C
InChIInChI=1S/C27H20N4O8/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2/h3-14H,15H2,1-2H3/p+2
InChIKeyOPKUXVGRDJPBFO-UHFFFAOYSA-P
XLogP-2.13
TPSA170.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate?
The IUPAC name of 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate (CID 59270620) is 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate is C[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C.
What is the InChIKey of 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate?
The InChIKey is OPKUXVGRDJPBFO-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H20N4O8/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2/h3-14H,15H2,1-2H3/p+2.
What are the key properties of 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate?
1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate has a molecular weight of 530.49 g/mol, XLogP of -2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 59270620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).