bis(16,17-dimethoxy-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);sulfate

C40H36N2O12S — CID 9424

IUPACbis(16,17-dimethoxy-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);sulfate
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H18NO4.H2O4S/c2*1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h2*3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOJVABJMSSDUECT-UHFFFAOYSA-L
MW768.80 g/mol
LogP4.85
Rot. Bonds4

About bis(16,17-dimethoxy-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);sulfate

bis(16,17-dimethoxy-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);sulfate (PubChem CID 9424) has the molecular formula C40H36N2O12S and a molecular weight of 768.80 g/mol. Its IUPAC name is bis(16,17-dimethoxy-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);sulfate.

Molecular Properties

Compound Namebis(16,17-dimethoxy-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);sulfate
PubChem CID9424
Molecular FormulaC40H36N2O12S
Molecular Weight768.80 g/mol
Exact Mass768.20
IUPAC Namebis(16,17-dimethoxy-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);sulfate
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H18NO4.H2O4S/c2*1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h2*3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOJVABJMSSDUECT-UHFFFAOYSA-L
XLogP4.85
TPSA161.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(16,17-dimethoxy-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);sulfate with MolForge

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Related Compounds

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Palmatine
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Frequently Asked Questions

What is the IUPAC name of bis(16,17-dimethoxy-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);sulfate?
The IUPAC name of bis(16,17-dimethoxy-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);sulfate (CID 9424) is bis(16,17-dimethoxy-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);sulfate.
What is the SMILES notation for bis(16,17-dimethoxy-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);sulfate?
The canonical SMILES for bis(16,17-dimethoxy-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);sulfate is COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])[O-].
What is the InChIKey of bis(16,17-dimethoxy-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);sulfate?
The InChIKey is OJVABJMSSDUECT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18NO4.H2O4S/c2*1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h2*3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(16,17-dimethoxy-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);sulfate?
bis(16,17-dimethoxy-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);sulfate has a molecular weight of 768.80 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16,17-dimethoxy-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);sulfate is sourced from PubChem (CID 9424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).