19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene

C35H20N4O+2 — CID 161322502

About 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene

19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene (PubChem CID 161322502) has the molecular formula C35H20N4O+2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene.

Molecular Properties

• Compound Name: 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene
• PubChem CID: 161322502
• Molecular Formula: C35H20N4O+2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.16
• IUPAC Name: 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene
• SMILES: c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n(c23)-c2cccc[n+]21)O4
• InChI: InChI=1S/C35H20N4O/c1-3-11-25-21(9-1)23-15-17-27-31-33(23)38(25)29-13-5-7-19-36(29)35(31)32-28(40-27)18-16-24-22-10-2-4-12-26(22)39(34(24)32)30-14-6-8-20-37(30)35/h1-20H/q+2
• InChIKey: ZYFSWGYYFSMBMQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	6.49
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 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene?

The IUPAC name of 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene (CID 161322502) is 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene.

What is the SMILES notation for 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene?

The canonical SMILES for 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene is c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n(c23)-c2cccc[n+]21)O4.

What is the InChIKey of 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene?

The InChIKey is ZYFSWGYYFSMBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O/c1-3-11-25-21(9-1)23-15-17-27-31-33(23)38(25)29-13-5-7-19-36(29)35(31)32-28(40-27)18-16-24-22-10-2-4-12-26(22)39(34(24)32)30-14-6-8-20-37(30)35/h1-20H/q+2.

What are the key properties of 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene?

19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene has a molecular weight of 512.57 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene is sourced from PubChem (CID 161322502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).