2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide

C18H33IN4O2S — CID 111160762

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-7-8-9-14-20-18(19-6-2)21-15-16-10-12-17(13-11-16)25(23,24)22(3)4;/h10-13H,5-9,14-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyRAHSTCRVLIKLGX-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.19
Rot. Bonds10

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide (PubChem CID 111160762) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
PubChem CID111160762
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-7-8-9-14-20-18(19-6-2)21-15-16-10-12-17(13-11-16)25(23,24)22(3)4;/h10-13H,5-9,14-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyRAHSTCRVLIKLGX-UHFFFAOYSA-N
XLogP3.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973627
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401536
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111279191
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111882757

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide (CID 111160762) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide is CCCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC.I.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The InChIKey is RAHSTCRVLIKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-5-7-8-9-14-20-18(19-6-2)21-15-16-10-12-17(13-11-16)25(23,24)22(3)4;/h10-13H,5-9,14-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide is sourced from PubChem (CID 111160762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).