3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C17H38IN5O2S — CID 111996352

IUPAC3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)CC1CCN(/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1.I
InChIInChI=1S/C17H37N5O2S.HI/c1-6-20(7-2)14-16-10-12-21(15-16)17(18-5)19-11-13-25(23,24)22(8-3)9-4;/h16H,6-15H2,1-5H3,(H,18,19);1H
InChIKeyYWKWGBJWIXJLQN-UHFFFAOYSA-N
MW503.50 g/mol
LogP1.52
Rot. Bonds10

About 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111996352) has the molecular formula C17H38IN5O2S and a molecular weight of 503.50 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111996352
Molecular FormulaC17H38IN5O2S
Molecular Weight503.50 g/mol
Exact Mass503.18
IUPAC Name3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)CC1CCN(/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1.I
InChIInChI=1S/C17H37N5O2S.HI/c1-6-20(7-2)14-16-10-12-21(15-16)17(18-5)19-11-13-25(23,24)22(8-3)9-4;/h16H,6-15H2,1-5H3,(H,18,19);1H
InChIKeyYWKWGBJWIXJLQN-UHFFFAOYSA-N
XLogP1.52
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111996353
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996288
N-[2-(diethylsulfamoyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111979734
N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
N-[2-(diethylamino)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735948
3-(methoxymethyl)-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143393
N-[2-(diethylsulfamoyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488104
N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734122
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143609
N-(2-ethylsulfonylethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210016
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
1-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111107658

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111996352) is 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCN(CC)CC1CCN(/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1.I.
What is the InChIKey of 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YWKWGBJWIXJLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2S.HI/c1-6-20(7-2)14-16-10-12-21(15-16)17(18-5)19-11-13-25(23,24)22(8-3)9-4;/h16H,6-15H2,1-5H3,(H,18,19);1H.
What are the key properties of 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 503.50 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111996352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).