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

C13H31IN4O3S — CID 110975626

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C13H30N4O3S.HI/c1-5-14-13(16-10-8-12-20-4)15-9-7-11-17(3)21(18,19)6-2;/h5-12H2,1-4H3,(H2,14,15,16);1H
InChIKeyKKZTZFPEWULUCA-UHFFFAOYSA-N
MW450.39 g/mol
LogP0.87
Rot. Bonds11

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

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110975626) has the molecular formula C13H31IN4O3S and a molecular weight of 450.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110975626
Molecular FormulaC13H31IN4O3S
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C13H30N4O3S.HI/c1-5-14-13(16-10-8-12-20-4)15-9-7-11-17(3)21(18,19)6-2;/h5-12H2,1-4H3,(H2,14,15,16);1H
InChIKeyKKZTZFPEWULUCA-UHFFFAOYSA-N
XLogP0.87
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 50.87
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-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651076
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606692
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-ethyl-2-(3-methoxypropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110976812
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236219
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(3-methoxypropyl)guanidine
CID 110974537

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide (CID 110975626) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is KKZTZFPEWULUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S.HI/c1-5-14-13(16-10-8-12-20-4)15-9-7-11-17(3)21(18,19)6-2;/h5-12H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 0.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110975626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).