1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

C14H33IN4O2S — CID 111247040

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-7-21(19,20)11-9-17-14(15-6)16-8-10-18(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyRPJRZQIYMUPYFM-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.32
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111247040) has the molecular formula C14H33IN4O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111247040
Molecular FormulaC14H33IN4O2S
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-7-21(19,20)11-9-17-14(15-6)16-8-10-18(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyRPJRZQIYMUPYFM-UHFFFAOYSA-N
XLogP1.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
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

1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111247973
1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111225532
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111248738
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111247040) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is RPJRZQIYMUPYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2S.HI/c1-7-21(19,20)11-9-17-14(15-6)16-8-10-18(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).