1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C14H31IN4O2S — CID 110958536

IUPAC1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NC1CCCCC1.I
InChIInChI=1S/C14H30N4O2S.HI/c1-4-21(19,20)18(3)12-8-11-16-14(15-2)17-13-9-6-5-7-10-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyKBXOSWUUEYUHLU-UHFFFAOYSA-N
MW446.40 g/mol
LogP1.77
Rot. Bonds7

About 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 110958536) has the molecular formula C14H31IN4O2S and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID110958536
Molecular FormulaC14H31IN4O2S
Molecular Weight446.40 g/mol
Exact Mass446.12
IUPAC Name1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NC1CCCCC1.I
InChIInChI=1S/C14H30N4O2S.HI/c1-4-21(19,20)18(3)12-8-11-16-14(15-2)17-13-9-6-5-7-10-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyKBXOSWUUEYUHLU-UHFFFAOYSA-N
XLogP1.77
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 51.77
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-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 110958537
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125976
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2,3-dimethylguanidine
CID 75462498
1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
1-cyclopentyl-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 110991769
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-[2-[butyl(methyl)amino]ethyl]-3-cyclopentyl-2-methylguanidine
CID 111779651
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179934
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109390295

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 110958536) is 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KBXOSWUUEYUHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S.HI/c1-4-21(19,20)18(3)12-8-11-16-14(15-2)17-13-9-6-5-7-10-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 446.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110958536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).