1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

C11H27IN4O2S — CID 110917855

IUPAC1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCN(CC)S(C)(=O)=O)NCC.I
InChIInChI=1S/C11H26N4O2S.HI/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17;/h5-10H2,1-4H3,(H2,12,13,14);1H
InChIKeyYOJWTUMWQKLNNH-UHFFFAOYSA-N
MW406.33 g/mol
LogP0.85
Rot. Bonds8

About 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (PubChem CID 110917855) has the molecular formula C11H27IN4O2S and a molecular weight of 406.33 g/mol. Its IUPAC name is 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
PubChem CID110917855
Molecular FormulaC11H27IN4O2S
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCN(CC)S(C)(=O)=O)NCC.I
InChIInChI=1S/C11H26N4O2S.HI/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17;/h5-10H2,1-4H3,(H2,12,13,14);1H
InChIKeyYOJWTUMWQKLNNH-UHFFFAOYSA-N
XLogP0.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 50.85
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

1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110967286
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111946214
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192631
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530430
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
CID 111180349
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (CID 110917855) is 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is CCNC(=NCCCN(CC)S(C)(=O)=O)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is YOJWTUMWQKLNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O2S.HI/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17;/h5-10H2,1-4H3,(H2,12,13,14);1H.
What are the key properties of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 406.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110917855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).