31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene

C85H49N17O3+6 — CID 159114931

About 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene

31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene (PubChem CID 159114931) has the molecular formula C85H49N17O3+6 and a molecular weight of 1356.44 g/mol. Its IUPAC name is 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene
• PubChem CID: 159114931
• Molecular Formula: C85H49N17O3+6
• Molecular Weight: 1356.44 g/mol
• Exact Mass: 1355.42
• IUPAC Name: 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene
• SMILES: Cc1cc2n(n1)C13c4c(ccc5c6ccccc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cccnc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6ncccc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13
• InChI: InChI=1S/C29H17N5O.2C28H16N6O/c1-16-15-23-22-11-6-12-25-32(22)29(34(23)30-16)27-24(35-25)14-13-18-17-7-2-3-8-19(17)31-20-9-4-5-10-21(20)33(29)28(31)26(18)27;1-15-14-21-20-9-4-10-23-32(20)28(34(21)30-15)25-22(35-23)12-11-16-17-6-5-13-29-26(17)31-18-7-2-3-8-19(18)33(28)27(31)24(16)25;1-15-14-21-19-8-4-10-23-32(19)28(34(21)30-15)25-22(35-23)12-11-16-24(25)27-31(20-9-5-13-29-26(16)20)17-6-2-3-7-18(17)33(27)28/h2-15H,1H3;2*2-14H,1H3/q3*+2
• InChIKey: MAPAIUCWOWTDLL-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 143.44 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.44
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene?

The IUPAC name of 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene (CID 159114931) is 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene.

What is the SMILES notation for 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene?

The canonical SMILES for 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene is Cc1cc2n(n1)C13c4c(ccc5c6ccccc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cccnc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6ncccc6n6c7ccccc7[n+]1c6c45)Oc1cccc-2[n+]13.

What is the InChIKey of 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene?

The InChIKey is MAPAIUCWOWTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5O.2C28H16N6O/c1-16-15-23-22-11-6-12-25-32(22)29(34(23)30-16)27-24(35-25)14-13-18-17-7-2-3-8-19(17)31-20-9-4-5-10-21(20)33(29)28(31)26(18)27;1-15-14-21-20-9-4-10-23-32(20)28(34(21)30-15)25-22(35-23)12-11-16-17-6-5-13-29-26(17)31-18-7-2-3-8-19(18)33(28)27(31)24(16)25;1-15-14-21-19-8-4-10-23-32(19)28(34(21)30-15)25-22(35-23)12-11-16-24(25)27-31(20-9-5-13-29-26(16)20)17-6-2-3-7-18(17)33(27)28/h2-15H,1H3;2*2-14H,1H3/q3*+2.

What are the key properties of 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene?

31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene has a molecular weight of 1356.44 g/mol, XLogP of 12.69, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene is sourced from PubChem (CID 159114931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).