1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H33IN4O2S — CID 111127714

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-7-8-15(5-2)13-21-18(20-6-3)22-14-16-9-11-17(12-10-16)25(19,23)24;/h9-12,15H,4-8,13-14H2,1-3H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeySOIIDJFLMXPUFJ-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.22
Rot. Bonds10

About 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111127714) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111127714
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-7-8-15(5-2)13-21-18(20-6-3)22-14-16-9-11-17(12-10-16)25(19,23)24;/h9-12,15H,4-8,13-14H2,1-3H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeySOIIDJFLMXPUFJ-UHFFFAOYSA-N
XLogP3.22
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.22
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

2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
5-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908128
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111173165
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987536
3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111128100
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111127714) is 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SOIIDJFLMXPUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-4-7-8-15(5-2)13-21-18(20-6-3)22-14-16-9-11-17(12-10-16)25(19,23)24;/h9-12,15H,4-8,13-14H2,1-3H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111127714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).