2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C12H28IN3O2S — CID 111943074

IUPAC2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C12H27N3O2S.HI/c1-11(2)7-5-8-14-12(13-3)15-9-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyJHRJKEQWSUBUQU-UHFFFAOYSA-N
MW405.35 g/mol
LogP1.64
Rot. Bonds8

About 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111943074) has the molecular formula C12H28IN3O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111943074
Molecular FormulaC12H28IN3O2S
Molecular Weight405.35 g/mol
Exact Mass405.09
IUPAC Name2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C12H27N3O2S.HI/c1-11(2)7-5-8-14-12(13-3)15-9-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyJHRJKEQWSUBUQU-UHFFFAOYSA-N
XLogP1.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111247973
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 111573707
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111943074) is 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCCCS(C)(=O)=O.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is JHRJKEQWSUBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S.HI/c1-11(2)7-5-8-14-12(13-3)15-9-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111943074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).