3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]

C64H40N5O5S2+5 — CID 157472740

About 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]

3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] (PubChem CID 157472740) has the molecular formula C64H40N5O5S2+5 and a molecular weight of 1023.19 g/mol. Its IUPAC name is 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene].

Molecular Properties

• Compound Name: 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
• PubChem CID: 157472740
• Molecular Formula: C64H40N5O5S2+5
• Molecular Weight: 1023.19 g/mol
• Exact Mass: 1022.24
• IUPAC Name: 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
• SMILES: c1cc2c3c(c1)ccc1ccc[n+](c13)C1(O2)Oc2cccc3ccc4ccc[n+]1c4c23.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21
• InChI: InChI=1S/C27H16N2O2S2.C27H16N2O2.C10H8NO/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27;1-5-17-11-13-19-7-3-15-28-25(19)23(17)21(9-1)30-27(28)29-16-4-8-20-14-12-18-6-2-10-22(31-27)24(18)26(20)29;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11/h1-16H;1-16H;1-6H,7H2/q2*+2;+1
• InChIKey: VQJHWAQEUFKJAM-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 65.55 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.19
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?

The IUPAC name of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] (CID 157472740) is 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene].

What is the SMILES notation for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?

The canonical SMILES for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] is c1cc2c3c(c1)ccc1ccc[n+](c13)C1(O2)Oc2cccc3ccc4ccc[n+]1c4c23.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21.

What is the InChIKey of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?

The InChIKey is VQJHWAQEUFKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2S2.C27H16N2O2.C10H8NO/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27;1-5-17-11-13-19-7-3-15-28-25(19)23(17)21(9-1)30-27(28)29-16-4-8-20-14-12-18-6-2-10-22(31-27)24(18)26(20)29;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11/h1-16H;1-16H;1-6H,7H2/q2*+2;+1.

What are the key properties of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?

3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] has a molecular weight of 1023.19 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] is sourced from PubChem (CID 157472740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).