1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide

C17H35IN4O3S — CID 111576452

IUPAC1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCOC1CCCCCC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-2-18-17(19-10-13-21-12-7-15-25(21,22)23)20-11-14-24-16-8-5-3-4-6-9-16;/h16H,2-15H2,1H3,(H2,18,19,20);1H
InChIKeyYJOHGWDYHKKUDI-UHFFFAOYSA-N
MW502.46 g/mol
LogP1.93
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111576452) has the molecular formula C17H35IN4O3S and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111576452
Molecular FormulaC17H35IN4O3S
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC Name1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCOC1CCCCCC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-2-18-17(19-10-13-21-12-7-15-25(21,22)23)20-11-14-24-16-8-5-3-4-6-9-16;/h16H,2-15H2,1H3,(H2,18,19,20);1H
InChIKeyYJOHGWDYHKKUDI-UHFFFAOYSA-N
XLogP1.93
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 51.93
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

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894907
1-cyclopentyl-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110991022
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111228110
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402622
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005490
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134894
1-(2-cycloheptyloxyethyl)-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111575241
ethyl 4-[[N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329717
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111576452) is 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YJOHGWDYHKKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S.HI/c1-2-18-17(19-10-13-21-12-7-15-25(21,22)23)20-11-14-24-16-8-5-3-4-6-9-16;/h16H,2-15H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 502.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111576452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).