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

C29H42I2N4O3 — CID 10556992

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

[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide (PubChem CID 10556992) has the molecular formula C29H42I2N4O3 and a molecular weight of 748.49 g/mol. Its IUPAC name is [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide.

Molecular Properties

• Compound Name: [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
• PubChem CID: 10556992
• Molecular Formula: C29H42I2N4O3
• Molecular Weight: 748.49 g/mol
• Exact Mass: 748.13
• IUPAC Name: [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-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)ccc1-2.[I-].[I-]
• InChI: InChI=1S/C29H40N4O3.2HI/c1-7-32(5,8-2)17-15-27(34)30-21-11-13-23-24-14-12-22(20-26(24)29(36)25(23)19-21)31-28(35)16-18-33(6,9-3)10-4;;/h11-14,19-20H,7-10,15-18H2,1-6H3;2*1H
• InChIKey: GNKFJMXVUAMAMT-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.49
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

The IUPAC name of [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide (CID 10556992) is [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide.

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

The canonical SMILES for [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-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)ccc1-2.[I-].[I-].

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

The InChIKey is GNKFJMXVUAMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3.2HI/c1-7-32(5,8-2)17-15-27(34)30-21-11-13-23-24-14-12-22(20-26(24)29(36)25(23)19-21)31-28(35)16-18-33(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-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide?

[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide has a molecular weight of 748.49 g/mol, XLogP of -1.46, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide is sourced from PubChem (CID 10556992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).