1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

C12H28IN3O2S — CID 111787228

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCCOC)NCCCSC.I
InChIInChI=1S/C12H27N3O2S.HI/c1-13-12(15-7-5-11-18-3)14-6-4-8-17-10-9-16-2;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyDCSYKXYPMYUSSX-UHFFFAOYSA-N
MW405.35 g/mol
LogP1.58
Rot. Bonds11

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111787228) has the molecular formula C12H28IN3O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111787228
Molecular FormulaC12H28IN3O2S
Molecular Weight405.35 g/mol
Exact Mass405.09
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCCOC)NCCCSC.I
InChIInChI=1S/C12H27N3O2S.HI/c1-13-12(15-7-5-11-18-3)14-6-4-8-17-10-9-16-2;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyDCSYKXYPMYUSSX-UHFFFAOYSA-N
XLogP1.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406998
1-[2-(2-methoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939828

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111787228) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCCOCCOC)NCCCSC.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is DCSYKXYPMYUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S.HI/c1-13-12(15-7-5-11-18-3)14-6-4-8-17-10-9-16-2;/h4-11H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).