5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C97H96N15+5 — CID 157066839

About 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 157066839) has the molecular formula C97H96N15+5 and a molecular weight of 1471.94 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• PubChem CID: 157066839
• Molecular Formula: C97H96N15+5
• Molecular Weight: 1471.94 g/mol
• Exact Mass: 1470.79
• IUPAC Name: 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• SMILES: Cc1cc(C)c2c(n1)c1ccccc1c1c(-c3c(C)cccc3C)c[n+](C)n12.Cc1cc(C)c2c(n1)c1ccccc1c1c(C)c(C)n(C)[n+]12.Cc1cc(C)c2c(n1)c1ccccc1c1c(C)c[n+](C)n12.Cc1cc(C)c2c(n1)c1ccccc1c1cc(C)n(C)[n+]12.Cc1cc(C)c2c(n1)c1ccccc1c1cc[n+](C)n12
• InChI: InChI=1S/C25H24N3.C19H20N3.2C18H18N3.C17H16N3/c1-15-9-8-10-16(2)22(15)21-14-27(5)28-24-17(3)13-18(4)26-23(24)19-11-6-7-12-20(19)25(21)28;1-11-10-12(2)20-17-15-8-6-7-9-16(15)19-13(3)14(4)21(5)22(19)18(11)17;1-11-9-13(3)19-16-14-7-5-6-8-15(14)17-12(2)10-20(4)21(17)18(11)16;1-11-9-12(2)19-17-15-8-6-5-7-14(15)16-10-13(3)20(4)21(16)18(11)17;1-11-10-12(2)18-16-14-7-5-4-6-13(14)15-8-9-19(3)20(15)17(11)16/h6-14H,1-5H3;6-10H,1-5H3;2*5-10H,1-4H3;4-10H,1-3H3/q5*+1
• InChIKey: ARZHRWKBKIVUJI-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 107.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.94
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 157066839) is 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is Cc1cc(C)c2c(n1)c1ccccc1c1c(-c3c(C)cccc3C)c[n+](C)n12.Cc1cc(C)c2c(n1)c1ccccc1c1c(C)c(C)n(C)[n+]12.Cc1cc(C)c2c(n1)c1ccccc1c1c(C)c[n+](C)n12.Cc1cc(C)c2c(n1)c1ccccc1c1cc(C)n(C)[n+]12.Cc1cc(C)c2c(n1)c1ccccc1c1cc[n+](C)n12.

What is the InChIKey of 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The InChIKey is ARZHRWKBKIVUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3.C19H20N3.2C18H18N3.C17H16N3/c1-15-9-8-10-16(2)22(15)21-14-27(5)28-24-17(3)13-18(4)26-23(24)19-11-6-7-12-20(19)25(21)28;1-11-10-12(2)20-17-15-8-6-7-9-16(15)19-13(3)14(4)21(5)22(19)18(11)17;1-11-9-13(3)19-16-14-7-5-6-8-15(14)17-12(2)10-20(4)21(17)18(11)16;1-11-9-12(2)19-17-15-8-6-5-7-14(15)16-10-13(3)20(4)21(16)18(11)17;1-11-10-12(2)18-16-14-7-5-4-6-13(14)15-8-9-19(3)20(15)17(11)16/h6-14H,1-5H3;6-10H,1-5H3;2*5-10H,1-4H3;4-10H,1-3H3/q5*+1.

What are the key properties of 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 1471.94 g/mol, XLogP of 18.93, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,15,17-pentamethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,15,17-tetramethyl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,15,17-tetramethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,15,17-trimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 157066839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).