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

C14H32IN3O3S — CID 111239802

IUPAC1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCS(C)(=O)=O)NCC.I
InChIInChI=1S/C14H31N3O3S.HI/c1-4-6-11-20-12-7-9-16-14(15-5-2)17-10-8-13-21(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyULCOGXJWJOFUNH-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.80
Rot. Bonds12

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

1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111239802) has the molecular formula C14H32IN3O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111239802
Molecular FormulaC14H32IN3O3S
Molecular Weight449.40 g/mol
Exact Mass449.12
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCS(C)(=O)=O)NCC.I
InChIInChI=1S/C14H31N3O3S.HI/c1-4-6-11-20-12-7-9-16-14(15-5-2)17-10-8-13-21(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyULCOGXJWJOFUNH-UHFFFAOYSA-N
XLogP1.80
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.80
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-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
CID 104884681
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111239802) is 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCCCOCCCN/C(=N/CCCS(C)(=O)=O)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is ULCOGXJWJOFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3S.HI/c1-4-6-11-20-12-7-9-16-14(15-5-2)17-10-8-13-21(3,18)19;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 1.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111239802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).