3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene

C89H84N9OS2+9 — CID 157176833

About 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene

3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene (PubChem CID 157176833) has the molecular formula C89H84N9OS2+9 and a molecular weight of 1359.85 g/mol. Its IUPAC name is 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene.

Molecular Properties

• Compound Name: 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene
• PubChem CID: 157176833
• Molecular Formula: C89H84N9OS2+9
• Molecular Weight: 1359.85 g/mol
• Exact Mass: 1358.62
• IUPAC Name: 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene
• SMILES: Cc1cc2ccc3ccc[n+]4c3c2[n+](c1)C4C.Cc1ccc2[n+](c1)C(C)[n+]1c-2sc2ccccc21.Cc1ccc2[n+](c1)C(C)[n+]1ccccc1-2.Cc1ccc2[n+](c1)C(C)c1ccccc1-2.Cc1ccc2c(c1)[C@@H](C)[n+]1c-2oc2ccccc21.Cc1ccc2c(c1)[C@@H](C)[n+]1c-2sc2ccccc21
• InChI: InChI=1S/C16H14NO.C16H14NS.C15H14N2S.C15H14N2.C14H14N.C13H14N2/c2*1-10-7-8-12-13(9-10)11(2)17-14-5-3-4-6-15(14)18-16(12)17;1-10-7-8-13-15-17(11(2)16(13)9-10)12-5-3-4-6-14(12)18-15;1-10-8-13-6-5-12-4-3-7-16-11(2)17(9-10)15(13)14(12)16;1-10-7-8-14-13-6-4-3-5-12(13)11(2)15(14)9-10;1-10-6-7-13-12-5-3-4-8-14(12)11(2)15(13)9-10/h3*3-9,11H,1-2H3;3-9,11H,1-2H3;2*3-9,11H,1-2H3/q2*+1;2*+2;+1;+2/t2*11-;;;;/m11..../s1
• InChIKey: CXBKEFDBCJUISK-KGFKVAEWSA-N
• XLogP: 17.28
• TPSA: 48.06 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.85
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The IUPAC name of 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene (CID 157176833) is 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene.

What is the SMILES notation for 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The canonical SMILES for 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene is Cc1cc2ccc3ccc[n+]4c3c2[n+](c1)C4C.Cc1ccc2[n+](c1)C(C)[n+]1c-2sc2ccccc21.Cc1ccc2[n+](c1)C(C)[n+]1ccccc1-2.Cc1ccc2[n+](c1)C(C)c1ccccc1-2.Cc1ccc2c(c1)[C@@H](C)[n+]1c-2oc2ccccc21.Cc1ccc2c(c1)[C@@H](C)[n+]1c-2sc2ccccc21.

What is the InChIKey of 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The InChIKey is CXBKEFDBCJUISK-KGFKVAEWSA-N. The full InChI is InChI=1S/C16H14NO.C16H14NS.C15H14N2S.C15H14N2.C14H14N.C13H14N2/c2*1-10-7-8-12-13(9-10)11(2)17-14-5-3-4-6-15(14)18-16(12)17;1-10-7-8-13-15-17(11(2)16(13)9-10)12-5-3-4-6-14(12)18-15;1-10-8-13-6-5-12-4-3-7-16-11(2)17(9-10)15(13)14(12)16;1-10-7-8-14-13-6-4-3-5-12(13)11(2)15(14)9-10;1-10-6-7-13-12-5-3-4-8-14(12)11(2)15(13)9-10/h3*3-9,11H,1-2H3;3-9,11H,1-2H3;2*3-9,11H,1-2H3/q2*+1;2*+2;+1;+2/t2*11-;;;;/m11..../s1.

What are the key properties of 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene has a molecular weight of 1359.85 g/mol, XLogP of 17.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15-dimethyl-1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;5,8-dimethyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzothiazol-10-ium;(11R)-2,11-dimethyl-11H-isoindolo[1,2-b][1,3]benzoxazol-10-ium;3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;13,16-dimethyl-8-thia-1,15-diazoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene is sourced from PubChem (CID 157176833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).