2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C11H26IN3O3S — CID 111812151

IUPAC2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O3S.HI/c1-9(8-17-5)14-10(12)13-6-7-18(15,16)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyAAGDGESMDIMVGF-UHFFFAOYSA-N
MW407.32 g/mol
LogP0.76
Rot. Bonds6

About 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111812151) has the molecular formula C11H26IN3O3S and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111812151
Molecular FormulaC11H26IN3O3S
Molecular Weight407.32 g/mol
Exact Mass407.07
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O3S.HI/c1-9(8-17-5)14-10(12)13-6-7-18(15,16)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H
InChIKeyAAGDGESMDIMVGF-UHFFFAOYSA-N
XLogP0.76
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111123497
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
2-[2-(benzenesulfonyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111065155
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111811447
tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811333
1-(2-tert-butylsulfonylethyl)-2-(2-methoxyethyl)guanidine
CID 111123490
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111076283
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
2-[2-[ethyl(propyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600579
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111096379
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111812151) is 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is AAGDGESMDIMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O3S.HI/c1-9(8-17-5)14-10(12)13-6-7-18(15,16)11(2,3)4;/h9H,6-8H2,1-5H3,(H3,12,13,14);1H.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 407.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111812151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).