11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

C35H20N2O2S2+2 — CID 91804214

About 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (PubChem CID 91804214) has the molecular formula C35H20N2O2S2+2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].

Molecular Properties

• Compound Name: 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
• PubChem CID: 91804214
• Molecular Formula: C35H20N2O2S2+2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.10
• IUPAC Name: 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
• SMILES: c1ccc2c3c(ccc2c1)-c1sc2ccccc2[n+]1C1(O3)Oc2c(ccc3ccccc23)-c2sc3ccccc3[n+]21
• InChI: InChI=1S/C35H20N2O2S2/c1-3-11-23-21(9-1)17-19-25-31(23)38-35(36-27-13-5-7-15-29(27)40-33(25)36)37-28-14-6-8-16-30(28)41-34(37)26-20-18-22-10-2-4-12-24(22)32(26)39-35/h1-20H/q+2
• InChIKey: CTZZCKFZKHTXEC-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The IUPAC name of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (CID 91804214) is 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].

What is the SMILES notation for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The canonical SMILES for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is c1ccc2c3c(ccc2c1)-c1sc2ccccc2[n+]1C1(O3)Oc2c(ccc3ccccc23)-c2sc3ccccc3[n+]21.

What is the InChIKey of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The InChIKey is CTZZCKFZKHTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O2S2/c1-3-11-23-21(9-1)17-19-25-31(23)38-35(36-27-13-5-7-15-29(27)40-33(25)36)37-28-14-6-8-16-30(28)41-34(37)26-20-18-22-10-2-4-12-24(22)32(26)39-35/h1-20H/q+2.

What are the key properties of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] has a molecular weight of 564.69 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is sourced from PubChem (CID 91804214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).