1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

C15H35IN4O3S — CID 111946214

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCCCOCC.I
InChIInChI=1S/C15H34N4O3S.HI/c1-5-16-15(17-11-8-9-14-22-7-3)18-12-10-13-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyCVRNMUHDHGTUAM-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.65
Rot. Bonds13

About 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111946214) has the molecular formula C15H35IN4O3S and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
PubChem CID111946214
Molecular FormulaC15H35IN4O3S
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCCCOCC.I
InChIInChI=1S/C15H34N4O3S.HI/c1-5-16-15(17-11-8-9-14-22-7-3)18-12-10-13-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyCVRNMUHDHGTUAM-UHFFFAOYSA-N
XLogP1.65
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 110917855
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809
2-(3-ethoxypropyl)-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111222196
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
2-[3-(diethylamino)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897154
1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110967286
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (CID 111946214) is 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is CVRNMUHDHGTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O3S.HI/c1-5-16-15(17-11-8-9-14-22-7-3)18-12-10-13-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 1.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111946214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).