1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

C27H38F3N3O4 — CID 68583652

About 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (PubChem CID 68583652) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
• PubChem CID: 68583652
• Molecular Formula: C27H38F3N3O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.28
• IUPAC Name: 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.O=C1CCC(=O)N(CCCC[NH+]2CCN(CC3CCCCC3)CC2)c2ccccc21
• InChI: InChI=1S/C25H37N3O2.C2HF3O2/c29-24-12-13-25(30)28(23-11-5-4-10-22(23)24)15-7-6-14-26-16-18-27(19-17-26)20-21-8-2-1-3-9-21;3-2(4,5)1(6)7/h4-5,10-11,21H,1-3,6-9,12-20H2;(H,6,7)
• InChIKey: UCQOVHOZJOVRKU-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The IUPAC name of 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (CID 68583652) is 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1CCC(=O)N(CCCC[NH+]2CCN(CC3CCCCC3)CC2)c2ccccc21.

What is the InChIKey of 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The InChIKey is UCQOVHOZJOVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2.C2HF3O2/c29-24-12-13-25(30)28(23-11-5-4-10-22(23)24)15-7-6-14-26-16-18-27(19-17-26)20-21-8-2-1-3-9-21;3-2(4,5)1(6)7/h4-5,10-11,21H,1-3,6-9,12-20H2;(H,6,7).

What are the key properties of 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate has a molecular weight of 525.61 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 68583652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).