N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C16H35IN4O2S — CID 111743928

IUPACN-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCCCNS(=O)(=O)CC)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-14(6-2)15-9-12-20(13-15)16(17-4)18-10-8-11-19-23(21,22)7-3;/h14-15,19H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyGVDRVBINKYODPE-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.27
Rot. Bonds9

About N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743928) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743928
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC NameN-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCCCNS(=O)(=O)CC)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-14(6-2)15-9-12-20(13-15)16(17-4)18-10-8-11-19-23(21,22)7-3;/h14-15,19H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyGVDRVBINKYODPE-UHFFFAOYSA-N
XLogP2.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-[4-(diethylamino)butyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743821
N-(5-methoxypentyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743843
N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743684
N-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744096
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
N-cyclopropyl-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743695
N-[3-(methanesulfonamido)propyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145153
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742630
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144065
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743928) is N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N/C)NCCCNS(=O)(=O)CC)C1.I.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GVDRVBINKYODPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-5-14(6-2)15-9-12-20(13-15)16(17-4)18-10-8-11-19-23(21,22)7-3;/h14-15,19H,5-13H2,1-4H3,(H,17,18);1H.
What are the key properties of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).