[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide

C30H42I2N4O4 — CID 10842930

About [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide

[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide (PubChem CID 10842930) has the molecular formula C30H42I2N4O4 and a molecular weight of 776.50 g/mol. Its IUPAC name is [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide.

Molecular Properties

• Compound Name: [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
• PubChem CID: 10842930
• Molecular Formula: C30H42I2N4O4
• Molecular Weight: 776.50 g/mol
• Exact Mass: 776.13
• IUPAC Name: [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
• SMILES: CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1C2=O.[I-].[I-]
• InChI: InChI=1S/C30H40N4O4.2HI/c1-7-33(5,8-2)17-15-27(35)31-21-11-13-23-25(19-21)30(38)26-20-22(12-14-24(26)29(23)37)32-28(36)16-18-34(6,9-3)10-4;;/h11-14,19-20H,7-10,15-18H2,1-6H3;2*1H
• InChIKey: XYFFAGXVIRERFN-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.50
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

The IUPAC name of [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide (CID 10842930) is [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide.

What is the SMILES notation for [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

The canonical SMILES for [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide is CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1C2=O.[I-].[I-].

What is the InChIKey of [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

The InChIKey is XYFFAGXVIRERFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4.2HI/c1-7-33(5,8-2)17-15-27(35)31-21-11-13-23-25(19-21)30(38)26-20-22(12-14-24(26)29(23)37)32-28(36)16-18-34(6,9-3)10-4;;/h11-14,19-20H,7-10,15-18H2,1-6H3;2*1H.

What are the key properties of [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide has a molecular weight of 776.50 g/mol, XLogP of -1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide is sourced from PubChem (CID 10842930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).