16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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

C26H23BrN2O5 — CID 45270442

IUPAC16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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
SMILESCOc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H23N2O5.BrH/c1-29-21-7-6-18-20(25(21)30-2)13-28-10-8-16-11-22-23(33-15-32-22)12-19(16)24(28)26(18)31-14-17-5-3-4-9-27-17;/h3-7,9,11-13H,8,10,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyQKXMUUMAWDLLSQ-UHFFFAOYSA-M
MW523.38 g/mol
LogP1.07
Rot. Bonds5

About 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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

16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 45270442) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 Name16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 CID45270442
Molecular FormulaC26H23BrN2O5
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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
SMILESCOc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H23N2O5.BrH/c1-29-21-7-6-18-20(25(21)30-2)13-28-10-8-16-11-22-23(33-15-32-22)12-19(16)24(28)26(18)31-14-17-5-3-4-9-27-17;/h3-7,9,11-13H,8,10,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyQKXMUUMAWDLLSQ-UHFFFAOYSA-M
XLogP1.07
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 45270442) is 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 COc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 QKXMUUMAWDLLSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23N2O5.BrH/c1-29-21-7-6-18-20(25(21)30-2)13-28-10-8-16-11-22-23(33-15-32-22)12-19(16)24(28)26(18)31-14-17-5-3-4-9-27-17;/h3-7,9,11-13H,8,10,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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?
16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 523.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-(pyridin-2-ylmethoxy)-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 45270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).