19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

C65H44N16OS+2 — CID 161041565

About 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (PubChem CID 161041565) has the molecular formula C65H44N16OS+2 and a molecular weight of 1097.25 g/mol. Its IUPAC name is 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
• PubChem CID: 161041565
• Molecular Formula: C65H44N16OS+2
• Molecular Weight: 1097.25 g/mol
• Exact Mass: 1096.36
• IUPAC Name: 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
• SMILES: Cn1c2cnccc2n2cc3c(c12)-c1ccncc1C3.c1cc2c(cn1)C[n+]1cn3c(oc4cnccc43)c1-2.c1cc2c(cn1)C[n+]1cn3c(sc4cnccc43)c1-2.c1ccc(-n2c3cnccc3n3cc4c(c23)-c2ccncc2C4)cc1
• InChI: InChI=1S/C21H14N4.C16H12N4.C14H9N4O.C14H9N4S/c1-2-4-16(5-3-1)25-19-12-23-9-7-18(19)24-13-15-10-14-11-22-8-6-17(14)20(15)21(24)25;1-19-14-8-18-5-3-13(14)20-9-11-6-10-7-17-4-2-12(10)15(11)16(19)20;2*1-3-15-5-9-7-17-8-18-11-2-4-16-6-12(11)19-14(18)13(17)10(1)9/h1-9,11-13H,10H2;2-5,7-9H,6H2,1H3;2*1-6,8H,7H2/q;;2*+1
• InChIKey: LHCULSLOQZNEBB-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 151.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.25
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The IUPAC name of 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (CID 161041565) is 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

What is the SMILES notation for 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The canonical SMILES for 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is Cn1c2cnccc2n2cc3c(c12)-c1ccncc1C3.c1cc2c(cn1)C[n+]1cn3c(oc4cnccc43)c1-2.c1cc2c(cn1)C[n+]1cn3c(sc4cnccc43)c1-2.c1ccc(-n2c3cnccc3n3cc4c(c23)-c2ccncc2C4)cc1.

What is the InChIKey of 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The InChIKey is LHCULSLOQZNEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.C16H12N4.C14H9N4O.C14H9N4S/c1-2-4-16(5-3-1)25-19-12-23-9-7-18(19)24-13-15-10-14-11-22-8-6-17(14)20(15)21(24)25;1-19-14-8-18-5-3-13(14)20-9-11-6-10-7-17-4-2-12(10)15(11)16(19)20;2*1-3-15-5-9-7-17-8-18-11-2-4-16-6-12(11)19-14(18)13(17)10(1)9/h1-9,11-13H,10H2;2-5,7-9H,6H2,1H3;2*1-6,8H,7H2/q;;2*+1.

What are the key properties of 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene has a molecular weight of 1097.25 g/mol, XLogP of 11.09, 1 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is sourced from PubChem (CID 161041565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).