spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]

C33H24N2O+2 — CID 158736506

About spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]

spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 158736506) has the molecular formula C33H24N2O+2 and a molecular weight of 464.57 g/mol. Its IUPAC name is spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

• Compound Name: spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]
• PubChem CID: 158736506
• Molecular Formula: C33H24N2O+2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.19
• IUPAC Name: spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]
• SMILES: c1ccc2c(c1)-c1cccc[n+]1C21c2ccc3c4c(oc3c2-c2cc3ccccc3c[n+]21)CCCC4
• InChI: InChI=1S/C33H24N2O/c1-2-10-22-20-35-29(19-21(22)9-1)31-27(17-16-24-23-11-4-6-15-30(23)36-32(24)31)33(35)26-13-5-3-12-25(26)28-14-7-8-18-34(28)33/h1-3,5,7-10,12-14,16-20H,4,6,11,15H2/q+2
• InChIKey: RXJBUZYGXXQLSJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 20.90 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]?

The IUPAC name of spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium] (CID 158736506) is spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium].

What is the SMILES notation for spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]?

The canonical SMILES for spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium] is c1ccc2c(c1)-c1cccc[n+]1C21c2ccc3c4c(oc3c2-c2cc3ccccc3c[n+]21)CCCC4.

What is the InChIKey of spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]?

The InChIKey is RXJBUZYGXXQLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O/c1-2-10-22-20-35-29(19-21(22)9-1)31-27(17-16-24-23-11-4-6-15-30(23)36-32(24)31)33(35)26-13-5-3-12-25(26)28-14-7-8-18-34(28)33/h1-3,5,7-10,12-14,16-20H,4,6,11,15H2/q+2.

What are the key properties of spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]?

spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 464.57 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 158736506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).