1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide

C20H36IN3O2S — CID 111793776

IUPAC1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C20H35N3O2S.HI/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-16-15-18-11-13-19(14-12-18)26(4,24)25;/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyMGXBADYEPLXYLH-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.16
Rot. Bonds11

About 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111793776) has the molecular formula C20H36IN3O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111793776
Molecular FormulaC20H36IN3O2S
Molecular Weight509.50 g/mol
Exact Mass509.16
IUPAC Name1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C20H35N3O2S.HI/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-16-15-18-11-13-19(14-12-18)26(4,24)25;/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyMGXBADYEPLXYLH-UHFFFAOYSA-N
XLogP4.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.16
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-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide (CID 111793776) is 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/CCc1ccc(S(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is MGXBADYEPLXYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S.HI/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-16-15-18-11-13-19(14-12-18)26(4,24)25;/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111793776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).