4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]

C32H22N4O+2 — CID 58113478

About 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]

4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium] (PubChem CID 58113478) has the molecular formula C32H22N4O+2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium].

Molecular Properties

• Compound Name: 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]
• PubChem CID: 58113478
• Molecular Formula: C32H22N4O+2
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.18
• IUPAC Name: 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]
• SMILES: Cc1ccccc1-n1cc[n+]2c1-c1c(ccc3c1oc1ccccc13)C21c2ccccc2-n2ccc[n+]21
• InChI: InChI=1S/C32H22N4O/c1-21-9-2-5-12-26(21)33-19-20-34-31(33)29-25(16-15-23-22-10-3-7-14-28(22)37-30(23)29)32(34)24-11-4-6-13-27(24)35-17-8-18-36(32)35/h2-20H,1H3/q+2
• InChIKey: NJPOYXMUEXODCZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 30.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]?

The IUPAC name of 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium] (CID 58113478) is 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium].

What is the SMILES notation for 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]?

The canonical SMILES for 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium] is Cc1ccccc1-n1cc[n+]2c1-c1c(ccc3c1oc1ccccc13)C21c2ccccc2-n2ccc[n+]21.

What is the InChIKey of 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]?

The InChIKey is NJPOYXMUEXODCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O/c1-21-9-2-5-12-26(21)33-19-20-34-31(33)29-25(16-15-23-22-10-3-7-14-28(22)37-30(23)29)32(34)24-11-4-6-13-27(24)35-17-8-18-36(32)35/h2-20H,1H3/q+2.

What are the key properties of 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium]?

4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium] has a molecular weight of 478.56 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)spiro[19-oxa-4-aza-7-azoniapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),3(7),5,10,13,15,17-octaene-8,5'-pyrazolo[1,2-a]indazol-4-ium] is sourced from PubChem (CID 58113478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).