1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C21H39IN6O2S — CID 111645697

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCCc1nnc(SC)n1C1CCCC1.I
InChIInChI=1S/C21H38N6O2S.HI/c1-22-20(24-12-6-13-28-15-17-10-14-29-16-17)23-11-5-9-19-25-26-21(30-2)27(19)18-7-3-4-8-18;/h17-18H,3-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyAUHCWHBTSZNEFE-UHFFFAOYSA-N
MW566.55 g/mol
LogP3.27
Rot. Bonds12

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111645697) has the molecular formula C21H39IN6O2S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111645697
Molecular FormulaC21H39IN6O2S
Molecular Weight566.55 g/mol
Exact Mass566.19
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCCc1nnc(SC)n1C1CCCC1.I
InChIInChI=1S/C21H38N6O2S.HI/c1-22-20(24-12-6-13-28-15-17-10-14-29-16-17)23-11-5-9-19-25-26-21(30-2)27(19)18-7-3-4-8-18;/h17-18H,3-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyAUHCWHBTSZNEFE-UHFFFAOYSA-N
XLogP3.27
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645698
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320547
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717237
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183221
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648225
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261366
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192379
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111644115

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111645697) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCCCc1nnc(SC)n1C1CCCC1.I.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is AUHCWHBTSZNEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2S.HI/c1-22-20(24-12-6-13-28-15-17-10-14-29-16-17)23-11-5-9-19-25-26-21(30-2)27(19)18-7-3-4-8-18;/h17-18H,3-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111645697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).