1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C18H39IN4S — CID 111628117

IUPAC1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NCCCCSC.I
InChIInChI=1S/C18H38N4S.HI/c1-4-19-18(21-12-6-8-15-23-3)20-11-5-7-13-22-14-9-10-17(2)16-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyITHPHWMTPIQUJT-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.81
Rot. Bonds11

About 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111628117) has the molecular formula C18H39IN4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111628117
Molecular FormulaC18H39IN4S
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NCCCCSC.I
InChIInChI=1S/C18H38N4S.HI/c1-4-19-18(21-12-6-8-15-23-3)20-11-5-7-13-22-14-9-10-17(2)16-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyITHPHWMTPIQUJT-UHFFFAOYSA-N
XLogP3.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.81
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-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110943569
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643949
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111919520
1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110943565
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111652568
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111628117) is 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC(C)C1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is ITHPHWMTPIQUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4S.HI/c1-4-19-18(21-12-6-8-15-23-3)20-11-5-7-13-22-14-9-10-17(2)16-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 470.51 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111628117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).