1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C14H32IN3O4S — CID 111513161

IUPAC1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C14H31N3O4S.HI/c1-4-5-9-20-10-6-7-16-14(15-2)17-8-11-21-12-13-22(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyUXIQCJYLIFGFAH-UHFFFAOYSA-N
MW465.40 g/mol
LogP1.04
Rot. Bonds13

About 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111513161) has the molecular formula C14H32IN3O4S and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111513161
Molecular FormulaC14H32IN3O4S
Molecular Weight465.40 g/mol
Exact Mass465.12
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C14H31N3O4S.HI/c1-4-5-9-20-10-6-7-16-14(15-2)17-8-11-21-12-13-22(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyUXIQCJYLIFGFAH-UHFFFAOYSA-N
XLogP1.04
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111513161) is 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is UXIQCJYLIFGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O4S.HI/c1-4-5-9-20-10-6-7-16-14(15-2)17-8-11-21-12-13-22(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 465.40 g/mol, XLogP of 1.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111513161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).