4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione

C17H16N3O2S+ — CID 163203319

IUPAC4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione
SMILESCOc1ccc2nc3n(c2c1)C(=S)c1c(C)c(OC)c(C)c[n+]1-3
InChIInChI=1S/C17H16N3O2S/c1-9-8-19-14(10(2)15(9)22-4)16(23)20-13-7-11(21-3)5-6-12(13)18-17(19)20/h5-8H,1-4H3/q+1
InChIKeyPQFUAWCLLUWVTJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.48
Rot. Bonds2

About 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione

4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione (PubChem CID 163203319) has the molecular formula C17H16N3O2S+ and a molecular weight of 326.40 g/mol. Its IUPAC name is 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione.

Molecular Properties

Compound Name4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione
PubChem CID163203319
Molecular FormulaC17H16N3O2S+
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC Name4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione
SMILESCOc1ccc2nc3n(c2c1)C(=S)c1c(C)c(OC)c(C)c[n+]1-3
InChIInChI=1S/C17H16N3O2S/c1-9-8-19-14(10(2)15(9)22-4)16(23)20-13-7-11(21-3)5-6-12(13)18-17(19)20/h5-8H,1-4H3/q+1
InChIKeyPQFUAWCLLUWVTJ-UHFFFAOYSA-N
XLogP2.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione?
The IUPAC name of 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione (CID 163203319) is 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione.
What is the SMILES notation for 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione?
The canonical SMILES for 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione is COc1ccc2nc3n(c2c1)C(=S)c1c(C)c(OC)c(C)c[n+]1-3.
What is the InChIKey of 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione?
The InChIKey is PQFUAWCLLUWVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3O2S/c1-9-8-19-14(10(2)15(9)22-4)16(23)20-13-7-11(21-3)5-6-12(13)18-17(19)20/h5-8H,1-4H3/q+1.
What are the key properties of 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione?
4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione has a molecular weight of 326.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethoxy-12,14-dimethyl-1,8-diaza-10-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-16-thione is sourced from PubChem (CID 163203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).