1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H32IN3O2S — CID 111233814

IUPAC1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C26H31N3O2S.HI/c1-27-26(29-19-21-13-15-22(16-14-21)20-32(2,30)31)28-18-17-25(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25H,17-20H2,1-2H3,(H2,27,28,29);1H
InChIKeyOEQOAVNMSKBXTP-UHFFFAOYSA-N
MW577.53 g/mol
LogP4.74
Rot. Bonds9

About 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111233814) has the molecular formula C26H32IN3O2S and a molecular weight of 577.53 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111233814
Molecular FormulaC26H32IN3O2S
Molecular Weight577.53 g/mol
Exact Mass577.13
IUPAC Name1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C26H31N3O2S.HI/c1-27-26(29-19-21-13-15-22(16-14-21)20-32(2,30)31)28-18-17-25(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25H,17-20H2,1-2H3,(H2,27,28,29);1H
InChIKeyOEQOAVNMSKBXTP-UHFFFAOYSA-N
XLogP4.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3,3-diphenylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111233611
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111882479
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111361845
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111233814) is 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC(c1ccccc1)c1ccccc1)NCc1ccc(CS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OEQOAVNMSKBXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.HI/c1-27-26(29-19-21-13-15-22(16-14-21)20-32(2,30)31)28-18-17-25(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25H,17-20H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111233814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).