13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene

C82H45N7O4S+6 — CID 157290151

About 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene

13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene (PubChem CID 157290151) has the molecular formula C82H45N7O4S+6 and a molecular weight of 1224.37 g/mol. Its IUPAC name is 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene
• PubChem CID: 157290151
• Molecular Formula: C82H45N7O4S+6
• Molecular Weight: 1224.37 g/mol
• Exact Mass: 1223.32
• IUPAC Name: 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene
• SMILES: C[n+]1ccc2c3cccn4c3c3c5c(ccc3c21)Oc1cccc2c1C54[n+]1ccccc1-2.c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5occc5c5ccc[n+]1c5c34)O2.c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5sccc5c5ccc[n+]1c5c34)O2
• InChI: InChI=1S/C28H17N3O.C27H14N2O2.C27H14N2OS/c1-29-15-12-17-16-7-5-14-31-27(16)23-19(26(17)29)10-11-22-25(23)28(31)24-18(6-4-9-21(24)32-22)20-8-2-3-13-30(20)28;1-2-12-28-19(7-1)17-5-3-8-20-23(17)27(28)24-21(31-20)10-9-18-22(24)25-15(6-4-13-29(25)27)16-11-14-30-26(16)18;1-2-12-28-19(7-1)17-5-3-8-20-23(17)27(28)24-21(30-20)10-9-18-22(24)25-15(6-4-13-29(25)27)16-11-14-31-26(16)18/h2-15H,1H3;2*1-14H/q3*+2
• InChIKey: QYEXKNMPLMALOR-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 69.04 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.37
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene?

The IUPAC name of 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene (CID 157290151) is 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene.

What is the SMILES notation for 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene?

The canonical SMILES for 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene is C[n+]1ccc2c3cccn4c3c3c5c(ccc3c21)Oc1cccc2c1C54[n+]1ccccc1-2.c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5occc5c5ccc[n+]1c5c34)O2.c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5sccc5c5ccc[n+]1c5c34)O2.

What is the InChIKey of 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene?

The InChIKey is QYEXKNMPLMALOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O.C27H14N2O2.C27H14N2OS/c1-29-15-12-17-16-7-5-14-31-27(16)23-19(26(17)29)10-11-22-25(23)28(31)24-18(6-4-9-21(24)32-22)20-8-2-3-13-30(20)28;1-2-12-28-19(7-1)17-5-3-8-20-23(17)27(28)24-21(31-20)10-9-18-22(24)25-15(6-4-13-29(25)27)16-11-14-30-26(16)18;1-2-12-28-19(7-1)17-5-3-8-20-23(17)27(28)24-21(30-20)10-9-18-22(24)25-15(6-4-13-29(25)27)16-11-14-31-26(16)18/h2-15H,1H3;2*1-14H/q3*+2.

What are the key properties of 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene?

13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 1224.37 g/mol, XLogP of 15.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 157290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).