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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane

C63H56N4O5SSi+4 — CID 91060128

IUPAC5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane
SMILESCOc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4.C[Si](C)(C)c1ccc2ccc3ccc[n+]4c3c2c1OC4.Cc1ccc2ccc3ccc(C)[n+]4c3c2c1OC4
InChIInChI=1S/C17H18NOSi.C16H14NO.C15H12NO2.C15H12NOS/c1-20(2,3)14-9-8-12-6-7-13-5-4-10-18-11-19-17(14)15(12)16(13)18;1-10-3-5-12-7-8-13-6-4-11(2)17-9-18-16(10)14(12)15(13)17;1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(12)13(10)14(11)16;1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h4-10H,11H2,1-3H3;3-8H,9H2,1-2H3;2*2-8H,9H2,1H3/q4*+1
InChIKeyXGXPJYNLAOJWJW-UHFFFAOYSA-N
MW1009.32 g/mol
LogP12.41
Rot. Bonds3

About 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane

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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane (PubChem CID 91060128) has the molecular formula C63H56N4O5SSi+4 and a molecular weight of 1009.32 g/mol. Its IUPAC name is 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane.

Molecular Properties

Compound Name5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane
PubChem CID91060128
Molecular FormulaC63H56N4O5SSi+4
Molecular Weight1009.32 g/mol
Exact Mass1008.37
IUPAC Name5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane
SMILESCOc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4.C[Si](C)(C)c1ccc2ccc3ccc[n+]4c3c2c1OC4.Cc1ccc2ccc3ccc(C)[n+]4c3c2c1OC4
InChIInChI=1S/C17H18NOSi.C16H14NO.C15H12NO2.C15H12NOS/c1-20(2,3)14-9-8-12-6-7-13-5-4-10-18-11-19-17(14)15(12)16(13)18;1-10-3-5-12-7-8-13-6-4-11(2)17-9-18-16(10)14(12)15(13)17;1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(12)13(10)14(11)16;1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h4-10H,11H2,1-3H3;3-8H,9H2,1-2H3;2*2-8H,9H2,1H3/q4*+1
InChIKeyXGXPJYNLAOJWJW-UHFFFAOYSA-N
XLogP12.41
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.32
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane?
The IUPAC name of 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane (CID 91060128) is 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane.
What is the SMILES notation for 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane?
The canonical SMILES for 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane is COc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4.C[Si](C)(C)c1ccc2ccc3ccc[n+]4c3c2c1OC4.Cc1ccc2ccc3ccc(C)[n+]4c3c2c1OC4.
What is the InChIKey of 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane?
The InChIKey is XGXPJYNLAOJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NOSi.C16H14NO.C15H12NO2.C15H12NOS/c1-20(2,3)14-9-8-12-6-7-13-5-4-10-18-11-19-17(14)15(12)16(13)18;1-10-3-5-12-7-8-13-6-4-11(2)17-9-18-16(10)14(12)15(13)17;1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(12)13(10)14(11)16;1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h4-10H,11H2,1-3H3;3-8H,9H2,1-2H3;2*2-8H,9H2,1H3/q4*+1.
What are the key properties of 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane?
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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane has a molecular weight of 1009.32 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane is sourced from PubChem (CID 91060128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).