bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate

C88H96N12O22 — CID 139204706

About bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate

bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate (PubChem CID 139204706) has the molecular formula C88H96N12O22 and a molecular weight of 1673.80 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate.

Molecular Properties

• Compound Name: bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate
• PubChem CID: 139204706
• Molecular Formula: C88H96N12O22
• Molecular Weight: 1673.80 g/mol
• Exact Mass: 1672.68
• IUPAC Name: bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate
• SMILES: C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.O.O.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)[O-]
• InChI: InChI=1S/4C20H21N3O.4C2H2O4.2H2O/c4*1-21-12-14-22(15-13-21)18-8-5-9-19-17(18)10-11-23(19)20(24)16-6-3-2-4-7-16;4*3-1(4)2(5)6;;/h4*2-11H,12-15H2,1H3;4*(H,3,4)(H,5,6);2*1H2
• InChIKey: ULIJGKLIMTUBPO-UHFFFAOYSA-N
• XLogP: -3.71
• TPSA: 491.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.80
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate?

The IUPAC name of bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate (CID 139204706) is bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate.

What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate?

The canonical SMILES for bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate is C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.C[NH+]1CCN(c2cccc3c2ccn3C(=O)c2ccccc2)CC1.O.O.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)[O-].

What is the InChIKey of bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate?

The InChIKey is ULIJGKLIMTUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H21N3O.4C2H2O4.2H2O/c4*1-21-12-14-22(15-13-21)18-8-5-9-19-17(18)10-11-23(19)20(24)16-6-3-2-4-7-16;4*3-1(4)2(5)6;;/h4*2-11H,12-15H2,1H3;4*(H,3,4)(H,5,6);2*1H2.

What are the key properties of bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate?

bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate has a molecular weight of 1673.80 g/mol, XLogP of -3.71, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxy-2-oxoacetate);tetrakis([4-(4-methylpiperazin-4-ium-1-yl)indol-1-yl]-phenylmethanone);oxalate;oxalic acid;dihydrate is sourced from PubChem (CID 139204706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).