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

C17H37IN4S — CID 111626721

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C17H36N4S.HI/c1-16-8-13-21(14-9-16)12-6-4-10-19-17(18-2)20-11-5-7-15-22-3;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyMYTMNFRZJQHCTP-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.42
Rot. Bonds10

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

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626721) has the molecular formula C17H37IN4S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626721
Molecular FormulaC17H37IN4S
Molecular Weight456.48 g/mol
Exact Mass456.18
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C17H36N4S.HI/c1-16-8-13-21(14-9-16)12-6-4-10-19-17(18-2)20-11-5-7-15-22-3;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyMYTMNFRZJQHCTP-UHFFFAOYSA-N
XLogP3.42
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.42
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-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626720
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
1-tert-butyl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 110964961
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626355
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791593
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626721) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCCCCN1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is MYTMNFRZJQHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4S.HI/c1-16-8-13-21(14-9-16)12-6-4-10-19-17(18-2)20-11-5-7-15-22-3;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 456.48 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).