17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide

C27H21BrF3NO4 — CID 162652858

IUPAC17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C27H21F3NO4.BrH/c1-32-23-7-4-17-10-22-20-12-25-24(34-15-35-25)11-18(20)8-9-31(22)13-21(17)26(23)33-14-16-2-5-19(6-3-16)27(28,29)30;/h2-7,10-13H,8-9,14-15H2,1H3;1H/q+1;/p-1
InChIKeyWZOZYFBDXFAVLI-UHFFFAOYSA-M
MW560.37 g/mol
LogP2.69
Rot. Bonds4

About 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide

17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide (PubChem CID 162652858) has the molecular formula C27H21BrF3NO4 and a molecular weight of 560.37 g/mol. Its IUPAC name is 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide.

Molecular Properties

Compound Name17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide
PubChem CID162652858
Molecular FormulaC27H21BrF3NO4
Molecular Weight560.37 g/mol
Exact Mass559.06
IUPAC Name17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C27H21F3NO4.BrH/c1-32-23-7-4-17-10-22-20-12-25-24(34-15-35-25)11-18(20)8-9-31(22)13-21(17)26(23)33-14-16-2-5-19(6-3-16)27(28,29)30;/h2-7,10-13H,8-9,14-15H2,1H3;1H/q+1;/p-1
InChIKeyWZOZYFBDXFAVLI-UHFFFAOYSA-M
XLogP2.69
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide with MolForge

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Related Compounds

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CID 5702159
CID 5702159
CID 68635
CID 68635
CID 5351462
CID 5351462
CID 19009
CID 19009
CID 9424
CID 9424
CID 2703
CID 2703
CID 72310
CID 72310

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide?
The IUPAC name of 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide (CID 162652858) is 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide.
What is the SMILES notation for 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide?
The canonical SMILES for 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide is COc1ccc2cc3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide?
The InChIKey is WZOZYFBDXFAVLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21F3NO4.BrH/c1-32-23-7-4-17-10-22-20-12-25-24(34-15-35-25)11-18(20)8-9-31(22)13-21(17)26(23)33-14-16-2-5-19(6-3-16)27(28,29)30;/h2-7,10-13H,8-9,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide?
17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide has a molecular weight of 560.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[[4-(trifluoromethyl)phenyl]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 bromide is sourced from PubChem (CID 162652858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).