1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C21H38IN3O2S — CID 111979818

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C21H37N3O2S.HI/c1-17(2)19-11-9-18(10-12-19)8-7-14-23-20(22-5)24-16-21(3,4)13-15-27(6,25)26;/h9-12,17H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyJNUJSMKKCAOGAP-UHFFFAOYSA-N
MW523.53 g/mol
LogP3.99
Rot. Bonds10

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111979818) has the molecular formula C21H38IN3O2S and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111979818
Molecular FormulaC21H38IN3O2S
Molecular Weight523.53 g/mol
Exact Mass523.17
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C21H37N3O2S.HI/c1-17(2)19-11-9-18(10-12-19)8-7-14-23-20(22-5)24-16-21(3,4)13-15-27(6,25)26;/h9-12,17H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyJNUJSMKKCAOGAP-UHFFFAOYSA-N
XLogP3.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.99
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

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111635058
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111634993

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111979818) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is JNUJSMKKCAOGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2S.HI/c1-17(2)19-11-9-18(10-12-19)8-7-14-23-20(22-5)24-16-21(3,4)13-15-27(6,25)26;/h9-12,17H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 523.53 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111979818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).