1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C17H29IN4O2S — CID 111039807

IUPAC1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCCCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-2-3-11-19-17(18)20-14-15-9-5-6-10-16(15)24(22,23)21-12-7-4-8-13-21;/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H3,18,19,20);1H
InChIKeyRMFQFPCNQRVLRI-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.68
Rot. Bonds7

About 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111039807) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111039807
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCCCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-2-3-11-19-17(18)20-14-15-9-5-6-10-16(15)24(22,23)21-12-7-4-8-13-21;/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H3,18,19,20);1H
InChIKeyRMFQFPCNQRVLRI-UHFFFAOYSA-N
XLogP2.68
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111039807) is 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCCCC1.I.
What is the InChIKey of 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RMFQFPCNQRVLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-2-3-11-19-17(18)20-14-15-9-5-6-10-16(15)24(22,23)21-12-7-4-8-13-21;/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111039807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).