1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide

C17H30IN3O2S — CID 111130489

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-3-4-8-12-19-17(18-2)20-13-9-14-23(21,22)15-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyFWYMGNZIGHEETO-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.96
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111130489) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111130489
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-3-4-8-12-19-17(18-2)20-13-9-14-23(21,22)15-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyFWYMGNZIGHEETO-UHFFFAOYSA-N
XLogP2.96
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.96
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

1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961097
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide (CID 111130489) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is FWYMGNZIGHEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-3-4-8-12-19-17(18-2)20-13-9-14-23(21,22)15-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111130489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).