2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide

C24H34I2N4O4 — CID 53472810

About 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide

2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide (PubChem CID 53472810) has the molecular formula C24H34I2N4O4 and a molecular weight of 696.37 g/mol. Its IUPAC name is 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide.

Molecular Properties

• Compound Name: 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
• PubChem CID: 53472810
• Molecular Formula: C24H34I2N4O4
• Molecular Weight: 696.37 g/mol
• Exact Mass: 696.07
• IUPAC Name: 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
• SMILES: C[N+](C)(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC[N+](C)(C)C)c1C2=O.[I-].[I-]
• InChI: InChI=1S/C24H32N4O4.2HI/c1-27(2,3)13-11-25-15-7-9-17(29)21-19(15)23(31)22-18(30)10-8-16(20(22)24(21)32)26-12-14-28(4,5)6;;/h7-10H,11-14H2,1-6H3,(H2-2,25,26,29,30,31,32);2*1H
• InChIKey: XVZXPIGOOUHBKS-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.37
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide?

The IUPAC name of 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide (CID 53472810) is 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide.

What is the SMILES notation for 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide?

The canonical SMILES for 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide is C[N+](C)(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC[N+](C)(C)C)c1C2=O.[I-].[I-].

What is the InChIKey of 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide?

The InChIKey is XVZXPIGOOUHBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.2HI/c1-27(2,3)13-11-25-15-7-9-17(29)21-19(15)23(31)22-18(30)10-8-16(20(22)24(21)32)26-12-14-28(4,5)6;;/h7-10H,11-14H2,1-6H3,(H2-2,25,26,29,30,31,32);2*1H.

What are the key properties of 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide?

2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide has a molecular weight of 696.37 g/mol, XLogP of -3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide is sourced from PubChem (CID 53472810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).