16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

C21H20NO4+ — CID 10790783

IUPAC16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
SMILESCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H20NO4/c1-3-24-21-16-11-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13(16)4-5-18(21)23-2/h4-5,8-11H,3,6-7,12H2,1-2H3/q+1
InChIKeyXXOBQDKCHCDZQI-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.49
Rot. Bonds3

About 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene (PubChem CID 10790783) has the molecular formula C21H20NO4+ and a molecular weight of 350.39 g/mol. Its IUPAC name is 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene.

Molecular Properties

Compound Name16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
PubChem CID10790783
Molecular FormulaC21H20NO4+
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
SMILESCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H20NO4/c1-3-24-21-16-11-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13(16)4-5-18(21)23-2/h4-5,8-11H,3,6-7,12H2,1-2H3/q+1
InChIKeyXXOBQDKCHCDZQI-UHFFFAOYSA-N
XLogP3.49
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene?
The IUPAC name of 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene (CID 10790783) is 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene.
What is the SMILES notation for 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene?
The canonical SMILES for 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene is CCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene?
The InChIKey is XXOBQDKCHCDZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO4/c1-3-24-21-16-11-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13(16)4-5-18(21)23-2/h4-5,8-11H,3,6-7,12H2,1-2H3/q+1.
What are the key properties of 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene?
16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene has a molecular weight of 350.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene is sourced from PubChem (CID 10790783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).