16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene

C20H20NO4+ — CID 12039001

IUPAC16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OC)C=[N+]1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C20H20NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-10,16H,5-7,11H2,1-2H3/q+1
InChIKeyZLAPRZXWXSADPR-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.72
Rot. Bonds2

About 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene (PubChem CID 12039001) has the molecular formula C20H20NO4+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene.

Molecular Properties

Compound Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
PubChem CID12039001
Molecular FormulaC20H20NO4+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OC)C=[N+]1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C20H20NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-10,16H,5-7,11H2,1-2H3/q+1
InChIKeyZLAPRZXWXSADPR-UHFFFAOYSA-N
XLogP2.72
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene (CID 12039001) is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene.
What is the SMILES notation for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The canonical SMILES for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene is COc1ccc2c(c1OC)C=[N+]1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The InChIKey is ZLAPRZXWXSADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-10,16H,5-7,11H2,1-2H3/q+1.
What are the key properties of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene has a molecular weight of 338.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene is sourced from PubChem (CID 12039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).