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

C26H23N2O5+ — CID 45270443

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
SMILESCOc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H23N2O5/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/q+1
InChIKeyHGYVPWNROOVWLS-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.07
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

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 (PubChem CID 45270443) has the molecular formula C26H23N2O5+ and a molecular weight of 443.48 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.

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
PubChem CID45270443
Molecular FormulaC26H23N2O5+
Molecular Weight443.48 g/mol
Exact Mass443.16
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
SMILESCOc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H23N2O5/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/q+1
InChIKeyHGYVPWNROOVWLS-UHFFFAOYSA-N
XLogP4.07
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.07
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 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?
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 (CID 45270443) 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.
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?
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 is COc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.
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?
The InChIKey is HGYVPWNROOVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O5/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/q+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?
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 has a molecular weight of 443.48 g/mol, XLogP of 4.07, 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 is sourced from PubChem (CID 45270443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).