1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C16H29IN4O2S — CID 111627633

IUPAC1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(OCCOC)nc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-17-16(18-8-4-5-11-23-3)20-13-14-6-7-15(19-12-14)22-10-9-21-2;/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,17,18,20);1H
InChIKeyOKZUUOVQEIATST-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.53
Rot. Bonds11

About 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627633) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627633
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(OCCOC)nc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-17-16(18-8-4-5-11-23-3)20-13-14-6-7-15(19-12-14)22-10-9-21-2;/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,17,18,20);1H
InChIKeyOKZUUOVQEIATST-UHFFFAOYSA-N
XLogP2.53
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111161926
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111840158
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344354
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171081
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406344
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111362304
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191122
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111628427
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340047

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627633) is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1ccc(OCCOC)nc1.I.
What is the InChIKey of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is OKZUUOVQEIATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-17-16(18-8-4-5-11-23-3)20-13-14-6-7-15(19-12-14)22-10-9-21-2;/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,17,18,20);1H.
What are the key properties of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).