2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide

C20H36IN3O2S — CID 111386036

IUPAC2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C20H35N3O2S.HI/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25;/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyNRMOJBMKKSLWJR-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.26
Rot. Bonds12

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide (PubChem CID 111386036) has the molecular formula C20H36IN3O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
PubChem CID111386036
Molecular FormulaC20H36IN3O2S
Molecular Weight509.50 g/mol
Exact Mass509.16
IUPAC Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C20H35N3O2S.HI/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25;/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyNRMOJBMKKSLWJR-UHFFFAOYSA-N
XLogP4.26
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.26
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-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233814
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide (CID 111386036) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide is CCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide?
The InChIKey is NRMOJBMKKSLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S.HI/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25;/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide?
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide is sourced from PubChem (CID 111386036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).