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'}

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Related Compounds

4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid
CID 22279392
N-methyl-4-[6-[methyl(pentyl)amino]hexoxy]cyclohexan-1-amine
CID 70021761
4-butoxy-1-methylpiperidine;ethane
CID 143443948
heptoxycyclopropane
CID 54099544
4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022526
4-chloro-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022140
methyl-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]carbamic acid
CID 20760582
N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide
CID 70021656
3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride
CID 119992515
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-cyclohexyloxy-N-methyl-N-propylpropan-1-amine
CID 167156587
bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
CID 175039128

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).