11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene

C35H19N3O2+2 — CID 159752561

About 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene

11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene (PubChem CID 159752561) has the molecular formula C35H19N3O2+2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene.

Molecular Properties

• Compound Name: 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
• PubChem CID: 159752561
• Molecular Formula: C35H19N3O2+2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.15
• IUPAC Name: 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
• SMILES: c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(ccc4c5cccc6c5n(c34)-c3c(ccc[n+]31)-c1ccccc1-6)O2
• InChI: InChI=1S/C35H19N3O2/c1-2-9-21-20(8-1)22-10-5-11-23-24-16-17-28-31-33(24)38(32(22)23)34-25(21)12-7-19-37(34)35(31)30-26(39-28)13-6-14-27(30)40-29-15-3-4-18-36(29)35/h1-19H/q+2
• InChIKey: WADYMEBWKIFYMX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 31.15 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.83
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 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene?

The IUPAC name of 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene (CID 159752561) is 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene.

What is the SMILES notation for 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene?

The canonical SMILES for 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene is c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(ccc4c5cccc6c5n(c34)-c3c(ccc[n+]31)-c1ccccc1-6)O2.

What is the InChIKey of 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene?

The InChIKey is WADYMEBWKIFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19N3O2/c1-2-9-21-20(8-1)22-10-5-11-23-24-16-17-28-31-33(24)38(32(22)23)34-25(21)12-7-19-37(34)35(31)30-26(39-28)13-6-14-27(30)40-29-15-3-4-18-36(29)35/h1-19H/q+2.

What are the key properties of 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene?

11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene has a molecular weight of 513.56 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene is sourced from PubChem (CID 159752561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).