(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol

C23H22NO8+ — CID 85469705

About (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol

(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol (PubChem CID 85469705) has the molecular formula C23H22NO8+ and a molecular weight of 440.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
• PubChem CID: 85469705
• Molecular Formula: C23H22NO8+
• Molecular Weight: 440.43 g/mol
• Exact Mass: 440.13
• IUPAC Name: (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
• SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C19H17NO4.C4H4O4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;5-3(6)1-2-4(7)8/h3-4,7-10,22H,5-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1-
• InChIKey: RUWAPZNLXBYSPM-BTJKTKAUSA-O
• XLogP: 2.49
• TPSA: 137.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.43
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?

The IUPAC name of (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol (CID 85469705) is (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol.

What is the SMILES notation for (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?

The canonical SMILES for (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol is COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?

The InChIKey is RUWAPZNLXBYSPM-BTJKTKAUSA-O. The full InChI is InChI=1S/C19H17NO4.C4H4O4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;5-3(6)1-2-4(7)8/h3-4,7-10,22H,5-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?

(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol has a molecular weight of 440.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol is sourced from PubChem (CID 85469705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).