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

C19H35IN4O2S — CID 111385944

IUPAC2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-3-4-5-6-7-8-9-15-22-19(21-2)23-16-14-17-10-12-18(13-11-17)26(20,24)25;/h10-13H,3-9,14-16H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyYKJOFKUQLYSGHS-UHFFFAOYSA-N
MW510.49 g/mol
LogP3.41
Rot. Bonds12

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

2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111385944) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111385944
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-3-4-5-6-7-8-9-15-22-19(21-2)23-16-14-17-10-12-18(13-11-17)26(20,24)25;/h10-13H,3-9,14-16H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyYKJOFKUQLYSGHS-UHFFFAOYSA-N
XLogP3.41
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.41
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

1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111720430
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111005608
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111385944) is 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCCCCCCCCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is YKJOFKUQLYSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-3-4-5-6-7-8-9-15-22-19(21-2)23-16-14-17-10-12-18(13-11-17)26(20,24)25;/h10-13H,3-9,14-16H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111385944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).