[[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium

C43H34NO11+ — CID 19986330

About [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium

[[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium (PubChem CID 19986330) has the molecular formula C43H34NO11+ and a molecular weight of 740.74 g/mol. Its IUPAC name is [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium.

Molecular Properties

• Compound Name: [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium
• PubChem CID: 19986330
• Molecular Formula: C43H34NO11+
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.21
• IUPAC Name: [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium
• SMILES: CC(C)(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2ccc(C(O)=[N+](c3ccc(O)cc3)c3ccc(O)cc3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C43H33NO11/c1-43(2,26-5-17-32(18-6-26)55-34-20-22-36(40(48)49)38(24-34)42(52)53)25-3-15-31(16-4-25)54-33-19-21-35(37(23-33)41(50)51)39(47)44(27-7-11-29(45)12-8-27)28-9-13-30(46)14-10-28/h3-24H,1-2H3,(H5,45,46,48,49,50,51,52,53)/p+1
• InChIKey: NUJGFDHGPQDSIW-UHFFFAOYSA-O
• XLogP: 8.94
• TPSA: 194.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium?

The IUPAC name of [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium (CID 19986330) is [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium.

What is the SMILES notation for [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium?

The canonical SMILES for [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium is CC(C)(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2ccc(C(O)=[N+](c3ccc(O)cc3)c3ccc(O)cc3)c(C(=O)O)c2)cc1.

What is the InChIKey of [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium?

The InChIKey is NUJGFDHGPQDSIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H33NO11/c1-43(2,26-5-17-32(18-6-26)55-34-20-22-36(40(48)49)38(24-34)42(52)53)25-3-15-31(16-4-25)54-33-19-21-35(37(23-33)41(50)51)39(47)44(27-7-11-29(45)12-8-27)28-9-13-30(46)14-10-28/h3-24H,1-2H3,(H5,45,46,48,49,50,51,52,53)/p+1.

What are the key properties of [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium?

[[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium has a molecular weight of 740.74 g/mol, XLogP of 8.94, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-carboxy-4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-hydroxymethylidene]-bis(4-hydroxyphenyl)azanium is sourced from PubChem (CID 19986330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).