2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide

C13H29IN4S — CID 111816489

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCCSC.I
InChIInChI=1S/C13H28N4S.HI/c1-3-17-9-6-7-12(17)11-16-13(14)15-8-4-5-10-18-2;/h12H,3-11H2,1-2H3,(H3,14,15,16);1H
InChIKeyHNSUGXDYYHDQOB-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.14
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111816489) has the molecular formula C13H29IN4S and a molecular weight of 400.37 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111816489
Molecular FormulaC13H29IN4S
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCCSC.I
InChIInChI=1S/C13H28N4S.HI/c1-3-17-9-6-7-12(17)11-16-13(14)15-8-4-5-10-18-2;/h12H,3-11H2,1-2H3,(H3,14,15,16);1H
InChIKeyHNSUGXDYYHDQOB-UHFFFAOYSA-N
XLogP2.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.14
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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027883
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111816489) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCCCSC.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is HNSUGXDYYHDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S.HI/c1-3-17-9-6-7-12(17)11-16-13(14)15-8-4-5-10-18-2;/h12H,3-11H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 400.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111816489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).