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

C18H30ClNS — CID 57397697

IUPAC3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
SMILESCC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl
InChIInChI=1S/C18H29NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h9,13,15H,3-8,10-12,14H2,1-2H3;1H
InChIKeyNTPZSTTUYGGAGQ-UHFFFAOYSA-N
MW327.97 g/mol
LogP5.49
Rot. Bonds4

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

3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride (PubChem CID 57397697) has the molecular formula C18H30ClNS and a molecular weight of 327.97 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
PubChem CID57397697
Molecular FormulaC18H30ClNS
Molecular Weight327.97 g/mol
Exact Mass327.18
IUPAC Name3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
SMILESCC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl
InChIInChI=1S/C18H29NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h9,13,15H,3-8,10-12,14H2,1-2H3;1H
InChIKeyNTPZSTTUYGGAGQ-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.97
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride (CID 57397697) is 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride is CC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride?
The InChIKey is NTPZSTTUYGGAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h9,13,15H,3-8,10-12,14H2,1-2H3;1H.
What are the key properties of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride?
3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride has a molecular weight of 327.97 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride is sourced from PubChem (CID 57397697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).