14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene

C82H58N6O4+4 — CID 91489669

About 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene

14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene (PubChem CID 91489669) has the molecular formula C82H58N6O4+4 and a molecular weight of 1191.40 g/mol. Its IUPAC name is 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene.

Molecular Properties

• Compound Name: 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene
• PubChem CID: 91489669
• Molecular Formula: C82H58N6O4+4
• Molecular Weight: 1191.40 g/mol
• Exact Mass: 1190.45
• IUPAC Name: 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene
• SMILES: Cc1ccc2ccc3ccc(-c4cccnc4)c4c3c2[n+]1CO4.Cc1ccc2ccc3ccc(-c4ccncc4)c4c3c2[n+]1CO4.c1ccc(-c2ccc3ccc4cc5ccccc5[n+]5c4c3c2OC5)cc1.c1ccc2c(c1)cc1c3c2ccc2ccc[n+](c23)CO1
• InChI: InChI=1S/C24H16NO.2C20H15N2O.C18H12NO/c1-2-6-16(7-3-1)20-13-12-17-10-11-19-14-18-8-4-5-9-21(18)25-15-26-24(20)22(17)23(19)25;1-13-2-3-16-5-4-15-6-7-17(14-8-10-21-11-9-14)20-18(15)19(16)22(13)12-23-20;1-13-4-5-15-7-6-14-8-9-17(16-3-2-10-21-11-16)20-18(14)19(15)22(13)12-23-20;1-2-6-14-13(4-1)10-16-17-15(14)8-7-12-5-3-9-19(11-20-16)18(12)17/h1-14H,15H2;2*2-11H,12H2,1H3;1-10H,11H2/q4*+1
• InChIKey: WZVHSVQDWNJRCE-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 78.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.40
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?

The IUPAC name of 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene (CID 91489669) is 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene.

What is the SMILES notation for 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?

The canonical SMILES for 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene is Cc1ccc2ccc3ccc(-c4cccnc4)c4c3c2[n+]1CO4.Cc1ccc2ccc3ccc(-c4ccncc4)c4c3c2[n+]1CO4.c1ccc(-c2ccc3ccc4cc5ccccc5[n+]5c4c3c2OC5)cc1.c1ccc2c(c1)cc1c3c2ccc2ccc[n+](c23)CO1.

What is the InChIKey of 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?

The InChIKey is WZVHSVQDWNJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.2C20H15N2O.C18H12NO/c1-2-6-16(7-3-1)20-13-12-17-10-11-19-14-18-8-4-5-9-21(18)25-15-26-24(20)22(17)23(19)25;1-13-2-3-16-5-4-15-6-7-17(14-8-10-21-11-9-14)20-18(15)19(16)22(13)12-23-20;1-13-4-5-15-7-6-14-8-9-17(16-3-2-10-21-11-16)20-18(14)19(15)22(13)12-23-20;1-2-6-14-13(4-1)10-16-17-15(14)8-7-12-5-3-9-19(11-20-16)18(12)17/h1-14H,15H2;2*2-11H,12H2,1H3;1-10H,11H2/q4*+1.

What are the key properties of 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?

14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene has a molecular weight of 1191.40 g/mol, XLogP of 17.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-5-pyridin-3-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;10-oxa-12-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene is sourced from PubChem (CID 91489669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).