1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide

C21H30IN3O2S — CID 110951401

IUPAC1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24(2)17-19-11-6-4-7-12-19)23-15-10-16-27(25,26)18-20-13-8-5-9-14-20;/h4-9,11-14H,3,10,15-18H2,1-2H3,(H,22,23);1H
InChIKeyYLJRQULLRFRKEO-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.71
Rot. Bonds9

About 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide

1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 110951401) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID110951401
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24(2)17-19-11-6-4-7-12-19)23-15-10-16-27(25,26)18-20-13-8-5-9-14-20;/h4-9,11-14H,3,10,15-18H2,1-2H3,(H,22,23);1H
InChIKeyYLJRQULLRFRKEO-UHFFFAOYSA-N
XLogP3.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.71
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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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383513
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306778
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide (CID 110951401) is 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is YLJRQULLRFRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-3-22-21(24(2)17-19-11-6-4-7-12-19)23-15-10-16-27(25,26)18-20-13-8-5-9-14-20;/h4-9,11-14H,3,10,15-18H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide?
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110951401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).