1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C16H35IN4S — CID 111344772

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCSC)N1CCCC1.I
InChIInChI=1S/C16H34N4S.HI/c1-5-14(6-2)15(20-10-7-8-11-20)13-19-16(17-3)18-9-12-21-4;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWPCJWZMGRFVSFR-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.03
Rot. Bonds9

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344772) has the molecular formula C16H35IN4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344772
Molecular FormulaC16H35IN4S
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCSC)N1CCCC1.I
InChIInChI=1S/C16H34N4S.HI/c1-5-14(6-2)15(20-10-7-8-11-20)13-19-16(17-3)18-9-12-21-4;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWPCJWZMGRFVSFR-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.03
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-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942591
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125796
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111936904
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698369
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613236
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344772) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NCCSC)N1CCCC1.I.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WPCJWZMGRFVSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S.HI/c1-5-14(6-2)15(20-10-7-8-11-20)13-19-16(17-3)18-9-12-21-4;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 442.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).