bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole

C26H36N4O9 — CID 6448431

About bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole

bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole (PubChem CID 6448431) has the molecular formula C26H36N4O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
• PubChem CID: 6448431
• Molecular Formula: C26H36N4O9
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.25
• IUPAC Name: bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
• SMILES: CCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C18H28N4O.2C4H4O4/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: ANZIESYBCKZQRJ-LVEZLNDCSA-N
• XLogP: 2.03
• TPSA: 182.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole?

The IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole (CID 6448431) is bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole.

What is the SMILES notation for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole?

The canonical SMILES for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole is CCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole?

The InChIKey is ANZIESYBCKZQRJ-LVEZLNDCSA-N. The full InChI is InChI=1S/C18H28N4O.2C4H4O4/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole?

bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole has a molecular weight of 548.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole is sourced from PubChem (CID 6448431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).