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

C30H24N2O3S+2 — CID 90900680

IUPAC5-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
SMILESCOc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4
InChIInChI=1S/C15H12NO2.C15H12NOS/c1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(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/h2*2-8H,9H2,1H3/q2*+1
InChIKeyWTJDKJMEFQVVGY-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.99
Rot. Bonds2

About 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

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 (PubChem CID 90900680) has the molecular formula C30H24N2O3S+2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID90900680
Molecular FormulaC30H24N2O3S+2
Molecular Weight492.60 g/mol
Exact Mass492.15
IUPAC Name5-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
SMILESCOc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4
InChIInChI=1S/C15H12NO2.C15H12NOS/c1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(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/h2*2-8H,9H2,1H3/q2*+1
InChIKeyWTJDKJMEFQVVGY-UHFFFAOYSA-N
XLogP5.99
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 90900680) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2ccc3ccc[n+]4c3c2c1OC4.CSc1ccc2ccc3ccc[n+]4c3c2c1OC4.
What is the InChIKey of 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?
The InChIKey is WTJDKJMEFQVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NO2.C15H12NOS/c1-17-12-7-6-10-4-5-11-3-2-8-16-9-18-15(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/h2*2-8H,9H2,1H3/q2*+1.
What are the key properties of 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?
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 has a molecular weight of 492.60 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90900680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).