N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H39F3IN5 — CID 109378827

About N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378827) has the molecular formula C19H39F3IN5 and a molecular weight of 521.45 g/mol. Its IUPAC name is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378827
• Molecular Formula: C19H39F3IN5
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.22
• IUPAC Name: N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H38F3N5.HI/c1-5-23-18(24-11-9-7-6-8-10-12-25(3)4)27-15-13-26(14-16-27)17(2)19(20,21)22;/h17H,5-16H2,1-4H3,(H,23,24);1H
• InChIKey: LOUMZNLHNOXNDS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 34.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378827) is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LOUMZNLHNOXNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F3N5.HI/c1-5-23-18(24-11-9-7-6-8-10-12-25(3)4)27-15-13-26(14-16-27)17(2)19(20,21)22;/h17H,5-16H2,1-4H3,(H,23,24);1H.

What are the key properties of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).