2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C11H27IN4O2S — CID 111066394

IUPAC2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C11H26N4O2S.HI/c1-7-18(16,17)15(6)10-8-9-12-11(13(2)3)14(4)5;/h7-10H2,1-6H3;1H
InChIKeyFRJCXMXKQPFMTO-UHFFFAOYSA-N
MW406.33 g/mol
LogP0.76
Rot. Bonds6

About 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111066394) has the molecular formula C11H27IN4O2S and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111066394
Molecular FormulaC11H27IN4O2S
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C11H26N4O2S.HI/c1-7-18(16,17)15(6)10-8-9-12-11(13(2)3)14(4)5;/h7-10H2,1-6H3;1H
InChIKeyFRJCXMXKQPFMTO-UHFFFAOYSA-N
XLogP0.76
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
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

1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
2-[3-(diethylamino)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111025375
1,1,3,3-tetramethyl-2-octadecylguanidine
CID 153446328
2-decyl-1,1,3,3-tetramethylguanidine
CID 13127985
N'-[3-[ethylsulfonyl(methyl)amino]propyl]piperidine-1-carboximidamide
CID 111066435
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256328
N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-methylpiperidine-1-carboximidamide
CID 110920035
1-cyclopentyl-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 110991769
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111066394) is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN=C(N(C)C)N(C)C.I.
What is the InChIKey of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is FRJCXMXKQPFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O2S.HI/c1-7-18(16,17)15(6)10-8-9-12-11(13(2)3)14(4)5;/h7-10H2,1-6H3;1H.
What are the key properties of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 406.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111066394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).