22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene

C33H17N3O+2 — CID 158946789

About 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene

22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene (PubChem CID 158946789) has the molecular formula C33H17N3O+2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene.

Molecular Properties

• Compound Name: 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene
• PubChem CID: 158946789
• Molecular Formula: C33H17N3O+2
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.14
• IUPAC Name: 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene
• SMILES: c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4ccc5ccc[n+]1c5c24)O3
• InChI: InChI=1S/C33H17N3O/c1-2-8-22-20(7-1)21-14-16-26-30-28(21)32-35(22)23-9-3-4-10-24(23)36(32)33(30)29-25(37-26)15-13-18-11-12-19-6-5-17-34(33)31(19)27(18)29/h1-17H/q+2
• InChIKey: YKPRVCJKAAEWGE-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 21.40 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene?

The IUPAC name of 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene (CID 158946789) is 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene.

What is the SMILES notation for 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene?

The canonical SMILES for 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene is c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4ccc5ccc[n+]1c5c24)O3.

What is the InChIKey of 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene?

The InChIKey is YKPRVCJKAAEWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3O/c1-2-8-22-20(7-1)21-14-16-26-30-28(21)32-35(22)23-9-3-4-10-24(23)36(32)33(30)29-25(37-26)15-13-18-11-12-19-6-5-17-34(33)31(19)27(18)29/h1-17H/q+2.

What are the key properties of 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene?

22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene has a molecular weight of 471.52 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene is sourced from PubChem (CID 158946789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).