5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene

C17H18N3O2S+ — CID 5311467

IUPAC5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene
SMILESCOc1ccc2nc3n(c2c1)SCc1c(C)c(OC)c(C)c[n+]1-3
InChIInChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1
InChIKeyNNKKOITVFGCNKQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.96
Rot. Bonds2

About 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene

5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene (PubChem CID 5311467) has the molecular formula C17H18N3O2S+ and a molecular weight of 328.42 g/mol. Its IUPAC name is 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene.

Molecular Properties

Compound Name5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene
PubChem CID5311467
Molecular FormulaC17H18N3O2S+
Molecular Weight328.42 g/mol
Exact Mass328.11
IUPAC Name5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene
SMILESCOc1ccc2nc3n(c2c1)SCc1c(C)c(OC)c(C)c[n+]1-3
InChIInChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1
InChIKeyNNKKOITVFGCNKQ-UHFFFAOYSA-N
XLogP2.96
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene?
The IUPAC name of 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene (CID 5311467) is 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene.
What is the SMILES notation for 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene?
The canonical SMILES for 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene is COc1ccc2nc3n(c2c1)SCc1c(C)c(OC)c(C)c[n+]1-3.
What is the InChIKey of 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene?
The InChIKey is NNKKOITVFGCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1.
What are the key properties of 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene?
5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene has a molecular weight of 328.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene is sourced from PubChem (CID 5311467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).