1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C20H37IN4O2S — CID 111614275

IUPAC1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C20H36N4O2S.HI/c1-21-20(22-15-8-6-5-7-9-17-24(2)3)23-16-14-18-10-12-19(13-11-18)27(4,25)26;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyAOIZVGRQIVIGJO-UHFFFAOYSA-N
MW524.51 g/mol
LogP2.93
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614275) has the molecular formula C20H37IN4O2S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614275
Molecular FormulaC20H37IN4O2S
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C20H36N4O2S.HI/c1-21-20(22-15-8-6-5-7-9-17-24(2)3)23-16-14-18-10-12-19(13-11-18)27(4,25)26;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyAOIZVGRQIVIGJO-UHFFFAOYSA-N
XLogP2.93
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229089
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613909
1,1,2-trimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614319
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614766
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614275) is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is AOIZVGRQIVIGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S.HI/c1-21-20(22-15-8-6-5-7-9-17-24(2)3)23-16-14-18-10-12-19(13-11-18)27(4,25)26;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 524.51 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).