1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide

C18H32IN3O3S — CID 111835874

IUPAC1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H31N3O3S.HI/c1-5-6-7-8-15(2)21-18(19-3)20-13-14-24-16-9-11-17(12-10-16)25(4,22)23;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyRQQCHWZLICKQBS-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.22
Rot. Bonds10

About 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide

1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111835874) has the molecular formula C18H32IN3O3S and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111835874
Molecular FormulaC18H32IN3O3S
Molecular Weight497.44 g/mol
Exact Mass497.12
IUPAC Name1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H31N3O3S.HI/c1-5-6-7-8-15(2)21-18(19-3)20-13-14-24-16-9-11-17(12-10-16)25(4,22)23;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyRQQCHWZLICKQBS-UHFFFAOYSA-N
XLogP3.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.22
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-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 110998723
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (CID 111835874) is 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCOc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is RQQCHWZLICKQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S.HI/c1-5-6-7-8-15(2)21-18(19-3)20-13-14-24-16-9-11-17(12-10-16)25(4,22)23;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 497.44 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111835874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).