1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C17H31IN4O2S — CID 111127852

IUPAC1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-4-6-8-14(5-2)12-20-17(19-3)21-13-15-9-7-10-16(11-15)24(18,22)23;/h7,9-11,14H,4-6,8,12-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyHLRCHPIRTLQTLS-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.83
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111127852) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111127852
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-4-6-8-14(5-2)12-20-17(19-3)21-13-15-9-7-10-16(11-15)24(18,22)23;/h7,9-11,14H,4-6,8,12-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyHLRCHPIRTLQTLS-UHFFFAOYSA-N
XLogP2.83
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.83
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-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111127738
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
CID 111127619
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111678705
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111127852) is 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HLRCHPIRTLQTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-4-6-8-14(5-2)12-20-17(19-3)21-13-15-9-7-10-16(11-15)24(18,22)23;/h7,9-11,14H,4-6,8,12-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111127852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).