1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C9H22IN3O2S — CID 111067167

IUPAC1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCS(C)(=O)=O.I
InChIInChI=1S/C9H21N3O2S.HI/c1-4-12(5-2)9(10)11-7-6-8-15(3,13)14;/h4-8H2,1-3H3,(H2,10,11);1H
InChIKeyYPNFYDQLGZHEIK-UHFFFAOYSA-N
MW363.27 g/mol
LogP0.70
Rot. Bonds6

About 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111067167) has the molecular formula C9H22IN3O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111067167
Molecular FormulaC9H22IN3O2S
Molecular Weight363.27 g/mol
Exact Mass363.05
IUPAC Name1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCS(C)(=O)=O.I
InChIInChI=1S/C9H21N3O2S.HI/c1-4-12(5-2)9(10)11-7-6-8-15(3,13)14;/h4-8H2,1-3H3,(H2,10,11);1H
InChIKeyYPNFYDQLGZHEIK-UHFFFAOYSA-N
XLogP0.70
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111067167) is 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN(CC)/C(N)=N/CCCS(C)(=O)=O.I.
What is the InChIKey of 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is YPNFYDQLGZHEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2S.HI/c1-4-12(5-2)9(10)11-7-6-8-15(3,13)14;/h4-8H2,1-3H3,(H2,10,11);1H.
What are the key properties of 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 363.27 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111067167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).