1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C13H30IN3O3S — CID 111239894

IUPAC1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C13H29N3O3S.HI/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18;/h4-12H2,1-3H3,(H2,14,15,16);1H
InChIKeyBYKRHXNYJGOMGP-UHFFFAOYSA-N
MW435.37 g/mol
LogP1.41
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111239894) has the molecular formula C13H30IN3O3S and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111239894
Molecular FormulaC13H30IN3O3S
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C13H29N3O3S.HI/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18;/h4-12H2,1-3H3,(H2,14,15,16);1H
InChIKeyBYKRHXNYJGOMGP-UHFFFAOYSA-N
XLogP1.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 51.41
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-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110974576

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111239894) is 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is BYKRHXNYJGOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S.HI/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18;/h4-12H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 435.37 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111239894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).