2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C16H35IN4S — CID 111628561

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCN1CCCC(C)C1.I
InChIInChI=1S/C16H34N4S.HI/c1-15-8-6-11-20(14-15)12-7-10-19-16(17-2)18-9-4-5-13-21-3;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyJCPLBUULFRAOPO-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.03
Rot. Bonds9

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

2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111628561) has the molecular formula C16H35IN4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111628561
Molecular FormulaC16H35IN4S
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCN1CCCC(C)C1.I
InChIInChI=1S/C16H34N4S.HI/c1-15-8-6-11-20(14-15)12-7-10-19-16(17-2)18-9-4-5-13-21-3;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyJCPLBUULFRAOPO-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

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111392491
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627214
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111393169
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111608351
1-(3-butoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111239372
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111628561) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCCCN1CCCC(C)C1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is JCPLBUULFRAOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S.HI/c1-15-8-6-11-20(14-15)12-7-10-19-16(17-2)18-9-4-5-13-21-3;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)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 2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111628561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).