1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide

C14H33IN4O2S — CID 110978644

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCC(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-6-15-14(17-11-9-13(3)4)16-10-8-12-18(5)21(19,20)7-2;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyIZRKSQAQTWWBJW-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.88
Rot. Bonds10

About 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978644) has the molecular formula C14H33IN4O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978644
Molecular FormulaC14H33IN4O2S
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCC(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-6-15-14(17-11-9-13(3)4)16-10-8-12-18(5)21(19,20)7-2;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyIZRKSQAQTWWBJW-UHFFFAOYSA-N
XLogP1.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.88
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-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975626
1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110978648
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651076
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236219
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256328
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978644) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is IZRKSQAQTWWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2S.HI/c1-6-15-14(17-11-9-13(3)4)16-10-8-12-18(5)21(19,20)7-2;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).