1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C19H27IN4O2S — CID 111024282

IUPAC1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-3-15-6-5-7-16(4-2)18(15)23-19(20)22-13-12-14-8-10-17(11-9-14)26(21,24)25;/h5-11H,3-4,12-13H2,1-2H3,(H3,20,22,23)(H2,21,24,25);1H
InChIKeyMXLLMVLWUUBWIG-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.05
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111024282) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111024282
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-3-15-6-5-7-16(4-2)18(15)23-19(20)22-13-12-14-8-10-17(11-9-14)26(21,24)25;/h5-11H,3-4,12-13H2,1-2H3,(H3,20,22,23)(H2,21,24,25);1H
InChIKeyMXLLMVLWUUBWIG-UHFFFAOYSA-N
XLogP3.05
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[4-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086226
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110050296
2-methyl-N'-[2-(4-sulfamoylphenyl)ethyl]propanimidamide
CID 63178097
3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819537
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111024282) is 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is MXLLMVLWUUBWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-3-15-6-5-7-16(4-2)18(15)23-19(20)22-13-12-14-8-10-17(11-9-14)26(21,24)25;/h5-11H,3-4,12-13H2,1-2H3,(H3,20,22,23)(H2,21,24,25);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111024282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).