2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide

C14H32IN3O2S — CID 111385954

IUPAC2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCCS(C)(=O)=O.I
InChIInChI=1S/C14H31N3O2S.HI/c1-4-5-6-7-8-9-10-11-16-14(15-2)17-12-13-20(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeySHXUAXWNYAHGFE-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.56
Rot. Bonds11

About 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide

2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide (PubChem CID 111385954) has the molecular formula C14H32IN3O2S and a molecular weight of 433.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
PubChem CID111385954
Molecular FormulaC14H32IN3O2S
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCCS(C)(=O)=O.I
InChIInChI=1S/C14H31N3O2S.HI/c1-4-5-6-7-8-9-10-11-16-14(15-2)17-12-13-20(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeySHXUAXWNYAHGFE-UHFFFAOYSA-N
XLogP2.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.56
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-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110974576
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide (CID 111385954) is 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide is CCCCCCCCCN/C(=N\C)NCCS(C)(=O)=O.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide?
The InChIKey is SHXUAXWNYAHGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S.HI/c1-4-5-6-7-8-9-10-11-16-14(15-2)17-12-13-20(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide?
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide has a molecular weight of 433.40 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide is sourced from PubChem (CID 111385954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).