23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene

C36H19N5O+2 — CID 159040123

About 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene

23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene (PubChem CID 159040123) has the molecular formula C36H19N5O+2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene
• PubChem CID: 159040123
• Molecular Formula: C36H19N5O+2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.16
• IUPAC Name: 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene
• SMILES: c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3ccccc3n3c5cnccc5c5ccc([n+]1c5c23)O4
• InChI: InChI=1S/C36H19N5O/c1-3-9-25-20(7-1)22-12-14-28-32-33(22)40(25)29-11-5-6-18-38(29)36(32)31-24-8-2-4-10-26(24)39-27-19-37-17-16-21(27)23-13-15-30(42-28)41(36)34(23)35(31)39/h1-19H/q+2
• InChIKey: YRWKQXZGJODEQW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 39.22 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The IUPAC name of 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene (CID 159040123) is 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene.

What is the SMILES notation for 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The canonical SMILES for 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene is c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3ccccc3n3c5cnccc5c5ccc([n+]1c5c23)O4.

What is the InChIKey of 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The InChIKey is YRWKQXZGJODEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5O/c1-3-9-25-20(7-1)22-12-14-28-32-33(22)40(25)29-11-5-6-18-38(29)36(32)31-24-8-2-4-10-26(24)39-27-19-37-17-16-21(27)23-13-15-30(42-28)41(36)34(23)35(31)39/h1-19H/q+2.

What are the key properties of 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene has a molecular weight of 537.58 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-oxa-12,15,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene is sourced from PubChem (CID 159040123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).