4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid

C17H36N2O4S — CID 70012762

IUPAC4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid
SMILESCCCCCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C17H36N2O4S/c1-3-4-7-12-18(2)13-8-5-6-9-16-23-17-10-14-19(15-11-17)24(20,21)22/h17H,3-16H2,1-2H3,(H,20,21,22)
InChIKeyZFKNTJCIRWQMDS-UHFFFAOYSA-N
MW364.55 g/mol
LogP2.95
Rot. Bonds13

About 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid

4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid (PubChem CID 70012762) has the molecular formula C17H36N2O4S and a molecular weight of 364.55 g/mol. Its IUPAC name is 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid.

Molecular Properties

Compound Name4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid
PubChem CID70012762
Molecular FormulaC17H36N2O4S
Molecular Weight364.55 g/mol
Exact Mass364.24
IUPAC Name4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid
SMILESCCCCCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C17H36N2O4S/c1-3-4-7-12-18(2)13-8-5-6-9-16-23-17-10-14-19(15-11-17)24(20,21)22/h17H,3-16H2,1-2H3,(H,20,21,22)
InChIKeyZFKNTJCIRWQMDS-UHFFFAOYSA-N
XLogP2.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid?
The IUPAC name of 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid (CID 70012762) is 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid.
What is the SMILES notation for 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid?
The canonical SMILES for 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid is CCCCCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1.
What is the InChIKey of 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid?
The InChIKey is ZFKNTJCIRWQMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O4S/c1-3-4-7-12-18(2)13-8-5-6-9-16-23-17-10-14-19(15-11-17)24(20,21)22/h17H,3-16H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid?
4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid has a molecular weight of 364.55 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid is sourced from PubChem (CID 70012762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).