1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C14H33IN4O3S — CID 111400940

IUPAC1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C14H32N4O3S.HI/c1-5-15-14(16-8-7-11-21-12-13(3)4)17-9-10-18-22(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyLHXLECCHKPBPJO-UHFFFAOYSA-N
MW464.41 g/mol
LogP1.16
Rot. Bonds12

About 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111400940) has the molecular formula C14H33IN4O3S and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111400940
Molecular FormulaC14H33IN4O3S
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C14H32N4O3S.HI/c1-5-15-14(16-8-7-11-21-12-13(3)4)17-9-10-18-22(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyLHXLECCHKPBPJO-UHFFFAOYSA-N
XLogP1.16
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 51.16
H-Bond Donors ≤ 53
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-3-[2-(ethylsulfonylamino)ethyl]-2-(3-methoxypropyl)guanidine
CID 110974537
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768532
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407858
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400632
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111895626

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111400940) is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is LHXLECCHKPBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O3S.HI/c1-5-15-14(16-8-7-11-21-12-13(3)4)17-9-10-18-22(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 464.41 g/mol, XLogP of 1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).