2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C17H31IN4O2S — CID 111024272

IUPAC2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23;/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23);1H
InChIKeyRYXZMIYLQXFRQJ-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.76
Rot. Bonds11

About 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111024272) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111024272
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23;/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23);1H
InChIKeyRYXZMIYLQXFRQJ-UHFFFAOYSA-N
XLogP2.76
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
4-nonylbenzenesulfonamide
CID 19845394
2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043762
1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816114
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111024272) is 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RYXZMIYLQXFRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23;/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23);1H.
What are the key properties of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111024272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).