1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride

C19H22ClNS — CID 3056070

IUPAC1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride
SMILESCN1CCC(=C2c3ccccc3CCc3sccc32)CC1.Cl
InChIInChI=1S/C19H21NS.ClH/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13H,6-9,11-12H2,1H3;1H
InChIKeyINPORWDLYCTBBN-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.80
Rot. Bonds

About 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride

1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride (PubChem CID 3056070) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride
PubChem CID3056070
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride
SMILESCN1CCC(=C2c3ccccc3CCc3sccc32)CC1.Cl
InChIInChI=1S/C19H21NS.ClH/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13H,6-9,11-12H2,1H3;1H
InChIKeyINPORWDLYCTBBN-UHFFFAOYSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride?
The IUPAC name of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride (CID 3056070) is 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride.
What is the SMILES notation for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride?
The canonical SMILES for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride is CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.Cl.
What is the InChIKey of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride?
The InChIKey is INPORWDLYCTBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS.ClH/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13H,6-9,11-12H2,1H3;1H.
What are the key properties of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride?
1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride has a molecular weight of 331.91 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine;hydrochloride is sourced from PubChem (CID 3056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).