3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride

C20H34ClNS — CID 57399364

IUPAC3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride
SMILESCC1(C)CCCN(CCCCCC2CCCc3sccc32)C1.Cl
InChIInChI=1S/C20H33NS.ClH/c1-20(2)12-7-14-21(16-20)13-5-3-4-8-17-9-6-10-19-18(17)11-15-22-19;/h11,15,17H,3-10,12-14,16H2,1-2H3;1H
InChIKeyJLHHMMWQWYSMDK-UHFFFAOYSA-N
MW356.02 g/mol
LogP6.27
Rot. Bonds6

About 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride

3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride (PubChem CID 57399364) has the molecular formula C20H34ClNS and a molecular weight of 356.02 g/mol. Its IUPAC name is 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride
PubChem CID57399364
Molecular FormulaC20H34ClNS
Molecular Weight356.02 g/mol
Exact Mass355.21
IUPAC Name3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride
SMILESCC1(C)CCCN(CCCCCC2CCCc3sccc32)C1.Cl
InChIInChI=1S/C20H33NS.ClH/c1-20(2)12-7-14-21(16-20)13-5-3-4-8-17-9-6-10-19-18(17)11-15-22-19;/h11,15,17H,3-10,12-14,16H2,1-2H3;1H
InChIKeyJLHHMMWQWYSMDK-UHFFFAOYSA-N
XLogP6.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.02
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride (CID 57399364) is 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride is CC1(C)CCCN(CCCCCC2CCCc3sccc32)C1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride?
The InChIKey is JLHHMMWQWYSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NS.ClH/c1-20(2)12-7-14-21(16-20)13-5-3-4-8-17-9-6-10-19-18(17)11-15-22-19;/h11,15,17H,3-10,12-14,16H2,1-2H3;1H.
What are the key properties of 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride?
3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride has a molecular weight of 356.02 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride is sourced from PubChem (CID 57399364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).