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

C19H19N2O4S- — CID 11639319

IUPAC2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate
SMILESCN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=[N+]([O-])[O-]
InChIInChI=1S/C19H19NOS.NO3/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;2-1(3)4/h2-5,8,11H,6-7,9-10,12H2,1H3;/q;-1
InChIKeyMWBUBDRIJGTMQB-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.78
Rot. Bonds

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

2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate (PubChem CID 11639319) has the molecular formula C19H19N2O4S- and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate
PubChem CID11639319
Molecular FormulaC19H19N2O4S-
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate
SMILESCN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=[N+]([O-])[O-]
InChIInChI=1S/C19H19NOS.NO3/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;2-1(3)4/h2-5,8,11H,6-7,9-10,12H2,1H3;/q;-1
InChIKeyMWBUBDRIJGTMQB-UHFFFAOYSA-N
XLogP3.78
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate?
The IUPAC name of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate (CID 11639319) is 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate.
What is the SMILES notation for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate?
The canonical SMILES for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate is CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=[N+]([O-])[O-].
What is the InChIKey of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate?
The InChIKey is MWBUBDRIJGTMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS.NO3/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;2-1(3)4/h2-5,8,11H,6-7,9-10,12H2,1H3;/q;-1.
What are the key properties of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate?
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate has a molecular weight of 371.44 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate is sourced from PubChem (CID 11639319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).