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

C18H37F3IN5 — CID 109376248

IUPACN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H36F3N5.HI/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4;/h16H,5-15H2,1-4H3,(H,22,23);1H
InChIKeyNDFWKEZOWYSOCG-UHFFFAOYSA-N
MW507.43 g/mol
LogP3.26
Rot. Bonds9

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

N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376248) has the molecular formula C18H37F3IN5 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376248
Molecular FormulaC18H37F3IN5
Molecular Weight507.43 g/mol
Exact Mass507.20
IUPAC NameN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H36F3N5.HI/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4;/h16H,5-15H2,1-4H3,(H,22,23);1H
InChIKeyNDFWKEZOWYSOCG-UHFFFAOYSA-N
XLogP3.26
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376248) is N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NDFWKEZOWYSOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N5.HI/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4;/h16H,5-15H2,1-4H3,(H,22,23);1H.
What are the key properties of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.43 g/mol, XLogP of 3.26, 9 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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).