2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C21H24NOS+ — CID 929973

IUPAC2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C21H24NOS/c1-3-22(2)11-8-15(9-12-22)20-17-7-5-4-6-16(17)14-19(23)21-18(20)10-13-24-21/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3/q+1/b20-15-
InChIKeyOUFBUYWQNZNBRN-HKWRFOASSA-N
MW338.50 g/mol
LogP4.55
Rot. Bonds1

About 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 929973) has the molecular formula C21H24NOS+ and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID929973
Molecular FormulaC21H24NOS+
Molecular Weight338.50 g/mol
Exact Mass338.16
IUPAC Name2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C21H24NOS/c1-3-22(2)11-8-15(9-12-22)20-17-7-5-4-6-16(17)14-19(23)21-18(20)10-13-24-21/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3/q+1/b20-15-
InChIKeyOUFBUYWQNZNBRN-HKWRFOASSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 929973) is 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CC[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.
What is the InChIKey of 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is OUFBUYWQNZNBRN-HKWRFOASSA-N. The full InChI is InChI=1S/C21H24NOS/c1-3-22(2)11-8-15(9-12-22)20-17-7-5-4-6-16(17)14-19(23)21-18(20)10-13-24-21/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3/q+1/b20-15-.
What are the key properties of 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 338.50 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 929973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).