bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one

C107H82N6O13SSi2+6 — CID 158728916

About bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one

bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one (PubChem CID 158728916) has the molecular formula C107H82N6O13SSi2+6 and a molecular weight of 1748.10 g/mol. Its IUPAC name is bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one.

Molecular Properties

• Compound Name: bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one
• PubChem CID: 158728916
• Molecular Formula: C107H82N6O13SSi2+6
• Molecular Weight: 1748.10 g/mol
• Exact Mass: 1746.52
• IUPAC Name: bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one
• SMILES: COc1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.CSc1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.C[Si](C)(C)c1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc(C)[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc(C)[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc([Si](C)(c4ccccc4)c4ccccc4)c4oc(=O)[n+]1c2c34
• InChI: InChI=1S/C28H22NO2Si.C17H16NO2Si.2C16H12NO2.C15H10NO3.C15H10NO2S/c1-19-13-14-21-16-15-20-17-18-24(27-25(20)26(21)29(19)28(30)31-27)32(2,22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-21(2,3)13-9-8-11-6-7-12-5-4-10-18-15(12)14(11)16(13)20-17(18)19;2*1-9-3-5-11-7-8-12-6-4-10(2)17-14(12)13(11)15(9)19-16(17)18;1-18-11-7-6-9-4-5-10-3-2-8-16-13(10)12(9)14(11)19-15(16)17;1-19-11-7-6-9-4-5-10-3-2-8-16-13(10)12(9)14(11)18-15(16)17/h3-18H,1-2H3;4-10H,1-3H3;2*3-8H,1-2H3;2*2-8H,1H3/q6*+1
• InChIKey: WATREIBRCZHUAQ-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 215.09 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.10
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one?

The IUPAC name of bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one (CID 158728916) is bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one.

What is the SMILES notation for bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one?

The canonical SMILES for bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one is COc1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.CSc1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.C[Si](C)(C)c1ccc2ccc3ccc[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc(C)[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc(C)[n+]4c(=O)oc1c2c34.Cc1ccc2ccc3ccc([Si](C)(c4ccccc4)c4ccccc4)c4oc(=O)[n+]1c2c34.

What is the InChIKey of bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one?

The InChIKey is WATREIBRCZHUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO2Si.C17H16NO2Si.2C16H12NO2.C15H10NO3.C15H10NO2S/c1-19-13-14-21-16-15-20-17-18-24(27-25(20)26(21)29(19)28(30)31-27)32(2,22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-21(2,3)13-9-8-11-6-7-12-5-4-10-18-15(12)14(11)16(13)20-17(18)19;2*1-9-3-5-11-7-8-12-6-4-10(2)17-14(12)13(11)15(9)19-16(17)18;1-18-11-7-6-9-4-5-10-3-2-8-16-13(10)12(9)14(11)19-15(16)17;1-19-11-7-6-9-4-5-10-3-2-8-16-13(10)12(9)14(11)18-15(16)17/h3-18H,1-2H3;4-10H,1-3H3;2*3-8H,1-2H3;2*2-8H,1H3/q6*+1.

What are the key properties of bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one?

bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one has a molecular weight of 1748.10 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one);5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;14-methyl-5-[methyl(diphenyl)silyl]-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one;5-trimethylsilyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-one is sourced from PubChem (CID 158728916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).