1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide

C16H28IN3O2S — CID 111161944

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H27N3O2S.HI/c1-3-4-5-9-12-18-16(17-2)19-13-14-22(20,21)15-10-7-6-8-11-15;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyRSXDEFRWFVOXPW-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.82
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111161944) has the molecular formula C16H28IN3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111161944
Molecular FormulaC16H28IN3O2S
Molecular Weight453.39 g/mol
Exact Mass453.09
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H27N3O2S.HI/c1-3-4-5-9-12-18-16(17-2)19-13-14-22(20,21)15-10-7-6-8-11-15;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyRSXDEFRWFVOXPW-UHFFFAOYSA-N
XLogP2.82
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.82
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-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386619
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111161944) is 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is RSXDEFRWFVOXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.HI/c1-3-4-5-9-12-18-16(17-2)19-13-14-22(20,21)15-10-7-6-8-11-15;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111161944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).