19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene

C33H20N4O+2 — CID 158851457

About 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene

19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene (PubChem CID 158851457) has the molecular formula C33H20N4O+2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene
• PubChem CID: 158851457
• Molecular Formula: C33H20N4O+2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.16
• IUPAC Name: 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene
• SMILES: c1ccc2c(c1)-c1ccccc1N1c3c-2ccc2c3C3(c4c(cccc4-n4ccc[n+]43)O2)[n+]2ccccc21
• InChI: InChI=1S/C33H20N4O/c1-2-10-22-21(9-1)23-11-3-4-12-25(23)37-29-15-5-6-18-34(29)33-30-26(35-19-8-20-36(33)35)13-7-14-27(30)38-28-17-16-24(22)32(37)31(28)33/h1-20H/q+2
• InChIKey: HRXZBQOXVPIUMK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.20
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-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene?

The IUPAC name of 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene (CID 158851457) is 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene.

What is the SMILES notation for 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene?

The canonical SMILES for 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene is c1ccc2c(c1)-c1ccccc1N1c3c-2ccc2c3C3(c4c(cccc4-n4ccc[n+]43)O2)[n+]2ccccc21.

What is the InChIKey of 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene?

The InChIKey is HRXZBQOXVPIUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4O/c1-2-10-22-21(9-1)23-11-3-4-12-25(23)37-29-15-5-6-18-34(29)33-30-26(35-19-8-20-36(33)35)13-7-14-27(30)38-28-17-16-24(22)32(37)31(28)33/h1-20H/q+2.

What are the key properties of 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene?

19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene has a molecular weight of 488.55 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene is sourced from PubChem (CID 158851457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).