2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride

C31H43Cl2N3O4-2 — CID 21237516

About 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride

2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride (PubChem CID 21237516) has the molecular formula C31H43Cl2N3O4-2 and a molecular weight of 592.61 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
• PubChem CID: 21237516
• Molecular Formula: C31H43Cl2N3O4-2
• Molecular Weight: 592.61 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
• SMILES: CC(C)(C)C1CCC(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H43N3O4.2ClH/c1-31(2,3)23-10-12-25(13-11-23)38-21-24(35)20-33-16-14-32(15-17-33)18-19-34-29(36)26-8-4-6-22-7-5-9-27(28(22)26)30(34)37;;/h4-9,23-25,35H,10-21H2,1-3H3;2*1H/p-2
• InChIKey: HCVMFIDJIRYNMJ-UHFFFAOYSA-L
• XLogP: -1.96
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride?

The IUPAC name of 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride (CID 21237516) is 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride.

What is the SMILES notation for 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride?

The canonical SMILES for 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride is CC(C)(C)C1CCC(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride?

The InChIKey is HCVMFIDJIRYNMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H43N3O4.2ClH/c1-31(2,3)23-10-12-25(13-11-23)38-21-24(35)20-33-16-14-32(15-17-33)18-19-34-29(36)26-8-4-6-22-7-5-9-27(28(22)26)30(34)37;;/h4-9,23-25,35H,10-21H2,1-3H3;2*1H/p-2.

What are the key properties of 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride?

2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride has a molecular weight of 592.61 g/mol, XLogP of -1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride is sourced from PubChem (CID 21237516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).