16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride

C27H25Cl2FN2O4 — CID 44583271

IUPAC16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C27H25FN2O4.2ClH/c1-31-24-6-5-18-12-23-21-14-26-25(33-17-34-26)13-19(21)7-10-30(23)16-22(18)27(24)32-11-3-9-29-8-2-4-20(28)15-29;;/h2,4-6,8,12-16H,3,7,9-11,17H2,1H3;2*1H/q+2;;/p-2
InChIKeyUWLPPDROZNUAQX-UHFFFAOYSA-L
MW531.41 g/mol
LogP-2.01
Rot. Bonds6

About 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride

16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride (PubChem CID 44583271) has the molecular formula C27H25Cl2FN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride.

Molecular Properties

Compound Name16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride
PubChem CID44583271
Molecular FormulaC27H25Cl2FN2O4
Molecular Weight531.41 g/mol
Exact Mass530.12
IUPAC Name16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C27H25FN2O4.2ClH/c1-31-24-6-5-18-12-23-21-14-26-25(33-17-34-26)13-19(21)7-10-30(23)16-22(18)27(24)32-11-3-9-29-8-2-4-20(28)15-29;;/h2,4-6,8,12-16H,3,7,9-11,17H2,1H3;2*1H/q+2;;/p-2
InChIKeyUWLPPDROZNUAQX-UHFFFAOYSA-L
XLogP-2.01
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride?
The IUPAC name of 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride (CID 44583271) is 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride.
What is the SMILES notation for 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride?
The canonical SMILES for 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride is COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].
What is the InChIKey of 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride?
The InChIKey is UWLPPDROZNUAQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H25FN2O4.2ClH/c1-31-24-6-5-18-12-23-21-14-26-25(33-17-34-26)13-19(21)7-10-30(23)16-22(18)27(24)32-11-3-9-29-8-2-4-20(28)15-29;;/h2,4-6,8,12-16H,3,7,9-11,17H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride?
16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride has a molecular weight of 531.41 g/mol, XLogP of -2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(3-fluoropyridin-1-ium-1-yl)propoxy]-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 dichloride is sourced from PubChem (CID 44583271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).