1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C19H33IN4O3S — CID 111072778

IUPAC1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-2-3-4-5-12-21-19(20)22-14-16-8-10-18(11-9-16)27(24,25)23-15-17-7-6-13-26-17;/h8-11,17,23H,2-7,12-15H2,1H3,(H3,20,21,22);1H
InChIKeyADYKDWQLXVWMJT-UHFFFAOYSA-N
MW524.47 g/mol
LogP2.75
Rot. Bonds11

About 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111072778) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111072778
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-2-3-4-5-12-21-19(20)22-14-16-8-10-18(11-9-16)27(24,25)23-15-17-7-6-13-26-17;/h8-11,17,23H,2-7,12-15H2,1H3,(H3,20,21,22);1H
InChIKeyADYKDWQLXVWMJT-UHFFFAOYSA-N
XLogP2.75
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-butan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110920675
N-hexyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51339257
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072754
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111180713
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849151
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111072778) is 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I.
What is the InChIKey of 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ADYKDWQLXVWMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-2-3-4-5-12-21-19(20)22-14-16-8-10-18(11-9-16)27(24,25)23-15-17-7-6-13-26-17;/h8-11,17,23H,2-7,12-15H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111072778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).