N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

C12H27IN4O2S — CID 111779172

IUPACN-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)N1CCCC1.I
InChIInChI=1S/C12H26N4O2S.HI/c1-5-13-11(16-8-6-7-9-16)14-10-12(2,3)15-19(4,17)18;/h15H,5-10H2,1-4H3,(H,13,14);1H
InChIKeyTZPPMAKKJFQULN-UHFFFAOYSA-N
MW418.35 g/mol
LogP0.99
Rot. Bonds5

About N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111779172) has the molecular formula C12H27IN4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111779172
Molecular FormulaC12H27IN4O2S
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)N1CCCC1.I
InChIInChI=1S/C12H26N4O2S.HI/c1-5-13-11(16-8-6-7-9-16)14-10-12(2,3)15-19(4,17)18;/h15H,5-10H2,1-4H3,(H,13,14);1H
InChIKeyTZPPMAKKJFQULN-UHFFFAOYSA-N
XLogP0.99
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111779172) is N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TZPPMAKKJFQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S.HI/c1-5-13-11(16-8-6-7-9-16)14-10-12(2,3)15-19(4,17)18;/h15H,5-10H2,1-4H3,(H,13,14);1H.
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 418.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111779172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).