2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

C21H30IN3O2S — CID 111065199

IUPAC2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-18-12-8-13-19(4-2)20(18)24-21(22)23-14-9-15-27(25,26)16-17-10-6-5-7-11-17;/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyZVNDJWDPSCUHTM-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.16
Rot. Bonds9

About 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (PubChem CID 111065199) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
PubChem CID111065199
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-18-12-8-13-19(4-2)20(18)24-21(22)23-14-9-15-27(25,26)16-17-10-6-5-7-11-17;/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyZVNDJWDPSCUHTM-UHFFFAOYSA-N
XLogP4.16
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
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

2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (CID 111065199) is 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The InChIKey is ZVNDJWDPSCUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-3-18-12-8-13-19(4-2)20(18)24-21(22)23-14-9-15-27(25,26)16-17-10-6-5-7-11-17;/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111065199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).