bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride

C58H98Cl10Fe4N10O14 — CID 139154608

About bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride

bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride (PubChem CID 139154608) has the molecular formula C58H98Cl10Fe4N10O14 and a molecular weight of 1737.39 g/mol. Its IUPAC name is bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride.

Molecular Properties

• Compound Name: bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride
• PubChem CID: 139154608
• Molecular Formula: C58H98Cl10Fe4N10O14
• Molecular Weight: 1737.39 g/mol
• Exact Mass: 1732.15
• IUPAC Name: bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCCCNC(=O)NC(=O)c1cccc(C(=O)NC(=O)NCCCC)n1.CCCCNC(=O)NC(=O)c1cccc(C(=O)NC(=O)NCCCC)n1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].[Fe+3].[Fe+3]
• InChI: InChI=1S/2C17H25N5O4.6C4H8O.10ClH.4Fe/c2*1-3-5-10-18-16(25)21-14(23)12-8-7-9-13(20-12)15(24)22-17(26)19-11-6-4-2;6*1-2-4-5-3-1;;;;;;;;;;;;;;/h2*7-9H,3-6,10-11H2,1-2H3,(H2,18,21,23,25)(H2,19,22,24,26);6*1-4H2;10*1H;;;;/q;;;;;;;;;;;;;;;;;;2*+2;2*+3/p-10
• InChIKey: YCHOEJVGDYZZHH-UHFFFAOYSA-D
• XLogP: -22.07
• TPSA: 313.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.39
LogP ≤ 5	-22.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride?

The IUPAC name of bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride (CID 139154608) is bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride.

What is the SMILES notation for bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride?

The canonical SMILES for bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCCCNC(=O)NC(=O)c1cccc(C(=O)NC(=O)NCCCC)n1.CCCCNC(=O)NC(=O)c1cccc(C(=O)NC(=O)NCCCC)n1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].[Fe+3].[Fe+3].

What is the InChIKey of bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride?

The InChIKey is YCHOEJVGDYZZHH-UHFFFAOYSA-D. The full InChI is InChI=1S/2C17H25N5O4.6C4H8O.10ClH.4Fe/c2*1-3-5-10-18-16(25)21-14(23)12-8-7-9-13(20-12)15(24)22-17(26)19-11-6-4-2;6*1-2-4-5-3-1;;;;;;;;;;;;;;/h2*7-9H,3-6,10-11H2,1-2H3,(H2,18,21,23,25)(H2,19,22,24,26);6*1-4H2;10*1H;;;;/q;;;;;;;;;;;;;;;;;;2*+2;2*+3/p-10.

What are the key properties of bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride?

bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride has a molecular weight of 1737.39 g/mol, XLogP of -22.07, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide);bis(iron(2+));bis(iron(3+));oxolane;decachloride is sourced from PubChem (CID 139154608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).