2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C20H36IN3O3S — CID 111971733

IUPAC2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOCCC(C)C.I
InChIInChI=1S/C20H35N3O3S.HI/c1-4-21-20(23-13-15-26-14-11-18(2)3)22-12-8-16-27(24,25)17-19-9-6-5-7-10-19;/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyZJGWLKRHMNASEJ-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.23
Rot. Bonds13

About 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971733) has the molecular formula C20H36IN3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971733
Molecular FormulaC20H36IN3O3S
Molecular Weight525.50 g/mol
Exact Mass525.15
IUPAC Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOCCC(C)C.I
InChIInChI=1S/C20H35N3O3S.HI/c1-4-21-20(23-13-15-26-14-11-18(2)3)22-12-8-16-27(24,25)17-19-9-6-5-7-10-19;/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyZJGWLKRHMNASEJ-UHFFFAOYSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714722
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971733) is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOCCC(C)C.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ZJGWLKRHMNASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S.HI/c1-4-21-20(23-13-15-26-14-11-18(2)3)22-12-8-16-27(24,25)17-19-9-6-5-7-10-19;/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).