1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C20H41IN6OS — CID 111710950

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C20H40N6OS.HI/c1-9-21-18(23-13-16(27-7)20(4,5)6)22-12-10-11-17-24-25-19(28-8)26(17)14-15(2)3;/h15-16H,9-14H2,1-8H3,(H2,21,22,23);1H
InChIKeyITPXRILPSQKLOW-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.82
Rot. Bonds11

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111710950) has the molecular formula C20H41IN6OS and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
PubChem CID111710950
Molecular FormulaC20H41IN6OS
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C20H40N6OS.HI/c1-9-21-18(23-13-16(27-7)20(4,5)6)22-12-10-11-17-24-25-19(28-8)26(17)14-15(2)3;/h15-16H,9-14H2,1-8H3,(H2,21,22,23);1H
InChIKeyITPXRILPSQKLOW-UHFFFAOYSA-N
XLogP3.82
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111943090
1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704339
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110954617
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111402012
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111664138
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111534968
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 109418744
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111891388
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111710950) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nnc(SC)n1CC(C)C.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The InChIKey is ITPXRILPSQKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6OS.HI/c1-9-21-18(23-13-16(27-7)20(4,5)6)22-12-10-11-17-24-25-19(28-8)26(17)14-15(2)3;/h15-16H,9-14H2,1-8H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 540.56 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111710950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).