1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C15H34IN3O2S — CID 111127604

IUPAC1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCCS(C)(=O)=O.I
InChIInChI=1S/C15H33N3O2S.HI/c1-5-8-10-14(6-2)13-18-15(16-7-3)17-11-9-12-21(4,19)20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyFFDDKSRJKJTCFX-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.81
Rot. Bonds11

About 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111127604) has the molecular formula C15H34IN3O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111127604
Molecular FormulaC15H34IN3O2S
Molecular Weight447.43 g/mol
Exact Mass447.14
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCCS(C)(=O)=O.I
InChIInChI=1S/C15H33N3O2S.HI/c1-5-8-10-14(6-2)13-18-15(16-7-3)17-11-9-12-21(4,19)20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyFFDDKSRJKJTCFX-UHFFFAOYSA-N
XLogP2.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.81
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-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
CID 111127813
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
1-amino-2-(2-ethylhexyl)-3-propylguanidine
CID 107819395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111127604) is 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCC)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is FFDDKSRJKJTCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2S.HI/c1-5-8-10-14(6-2)13-18-15(16-7-3)17-11-9-12-21(4,19)20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 447.43 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111127604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).