bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine

C27H43N3O9 — CID 50990479

About bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine

bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (PubChem CID 50990479) has the molecular formula C27H43N3O9 and a molecular weight of 553.65 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
• PubChem CID: 50990479
• Molecular Formula: C27H43N3O9
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.30
• IUPAC Name: bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
• SMILES: CCCC/C=C1/CCCC/C1=N\OCCCN1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C19H35N3O.2C4H4O4/c1-3-4-5-9-18-10-6-7-11-19(18)20-23-17-8-12-22-15-13-21(2)14-16-22;2*5-3(6)1-2-4(7)8/h9H,3-8,10-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b18-9-,20-19+;2*2-1+
• InChIKey: RHMCSFFKXDNWAT-KVGYQMJXSA-N
• XLogP: 3.11
• TPSA: 177.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?

The IUPAC name of bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (CID 50990479) is bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.

What is the SMILES notation for bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?

The canonical SMILES for bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine is CCCC/C=C1/CCCC/C1=N\OCCCN1CCN(C)CC1.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);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?

The InChIKey is RHMCSFFKXDNWAT-KVGYQMJXSA-N. The full InChI is InChI=1S/C19H35N3O.2C4H4O4/c1-3-4-5-9-18-10-6-7-11-19(18)20-23-17-8-12-22-15-13-21(2)14-16-22;2*5-3(6)1-2-4(7)8/h9H,3-8,10-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b18-9-,20-19+;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?

bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine has a molecular weight of 553.65 g/mol, XLogP of 3.11, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine is sourced from PubChem (CID 50990479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).