1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide

C22H35IN4OS — CID 109440420

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H34N4OS.HI/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26;/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeySAUUEENDZPJCGV-UHFFFAOYSA-N
MW530.52 g/mol
LogP4.28
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 109440420) has the molecular formula C22H35IN4OS and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
PubChem CID109440420
Molecular FormulaC22H35IN4OS
Molecular Weight530.52 g/mol
Exact Mass530.16
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H34N4OS.HI/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26;/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeySAUUEENDZPJCGV-UHFFFAOYSA-N
XLogP4.28
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.28
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-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
CID 109440421
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217
1-ethyl-2-(3-indol-1-ylpropyl)-3-(2-methylcyclopropyl)guanidine
CID 111341423
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide (CID 109440420) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is SAUUEENDZPJCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS.HI/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26;/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109440420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).