bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate

C52H56N4O18 — CID 139179203

About bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate

bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate (PubChem CID 139179203) has the molecular formula C52H56N4O18 and a molecular weight of 1025.03 g/mol. Its IUPAC name is bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate.

Molecular Properties

• Compound Name: bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate
• PubChem CID: 139179203
• Molecular Formula: C52H56N4O18
• Molecular Weight: 1025.03 g/mol
• Exact Mass: 1024.36
• IUPAC Name: bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate
• SMILES: CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/2C16H22N2.2C10H6O8.2H2O/c2*1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h2*5-8,11-14H,3-4,9-10H2,1-2H3;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2/q2*+2;;;;/p-4
• InChIKey: GEBHNPWJZYVXCN-UHFFFAOYSA-J
• XLogP: -0.53
• TPSA: 388.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.03
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate?

The IUPAC name of bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate (CID 139179203) is bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate.

What is the SMILES notation for bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate?

The canonical SMILES for bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate is CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.

What is the InChIKey of bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate?

The InChIKey is GEBHNPWJZYVXCN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H22N2.2C10H6O8.2H2O/c2*1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h2*5-8,11-14H,3-4,9-10H2,1-2H3;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2/q2*+2;;;;/p-4.

What are the key properties of bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate?

bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate has a molecular weight of 1025.03 g/mol, XLogP of -0.53, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate is sourced from PubChem (CID 139179203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).