1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C12H29IN4O4S — CID 111406998

IUPAC1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCNS(C)(=O)=O)NCCCOCCOC.I
InChIInChI=1S/C12H28N4O4S.HI/c1-13-12(14-6-4-8-16-21(3,17)18)15-7-5-9-20-11-10-19-2;/h16H,4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyWWPHBJHINBCRES-UHFFFAOYSA-N
MW452.36 g/mol
LogP-0.24
Rot. Bonds12

About 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111406998) has the molecular formula C12H29IN4O4S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111406998
Molecular FormulaC12H29IN4O4S
Molecular Weight452.36 g/mol
Exact Mass452.10
IUPAC Name1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCNS(C)(=O)=O)NCCCOCCOC.I
InChIInChI=1S/C12H28N4O4S.HI/c1-13-12(14-6-4-8-16-21(3,17)18)15-7-5-9-20-11-10-19-2;/h16H,4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyWWPHBJHINBCRES-UHFFFAOYSA-N
XLogP-0.24
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111946189
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111398312
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111787228
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110974576

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111406998) is 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCNS(C)(=O)=O)NCCCOCCOC.I.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is WWPHBJHINBCRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O4S.HI/c1-13-12(14-6-4-8-16-21(3,17)18)15-7-5-9-20-11-10-19-2;/h16H,4-11H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of -0.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111406998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).