N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C16H35IN4O2S — CID 111734122

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-6-23(21,22)19(5)10-7-9-18-16(17-4)20-11-8-15(13-20)12-14(2)3;/h14-15H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyXVKJLFBHEBETPP-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734122) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734122
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-6-23(21,22)19(5)10-7-9-18-16(17-4)20-11-8-15(13-20)12-14(2)3;/h14-15H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyXVKJLFBHEBETPP-UHFFFAOYSA-N
XLogP2.22
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.22
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'}

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Related Compounds

N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
N-[7-(dimethylamino)heptyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734548
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734420
N-(3-ethoxypropyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734385
methyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252677
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734909
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125976
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
N'-methyl-3-(2-methylpropyl)-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111734751

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734122) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XVKJLFBHEBETPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-6-23(21,22)19(5)10-7-9-18-16(17-4)20-11-8-15(13-20)12-14(2)3;/h14-15H,6-13H2,1-5H3,(H,17,18);1H.
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).