17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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

C26H29BrN2O4 — CID 52948349

IUPAC17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H29N2O4.BrH/c1-29-23-6-5-18-13-22-20-15-25-24(31-17-32-25)14-19(20)7-11-28(22)16-21(18)26(23)30-12-4-10-27-8-2-3-9-27;/h5-6,13-16H,2-4,7-12,17H2,1H3;1H/q+1;/p-1
InChIKeyUDOKAPXFDDRZKK-UHFFFAOYSA-M
MW513.43 g/mol
LogP0.96
Rot. Bonds6

About 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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 52948349) has the molecular formula C26H29BrN2O4 and a molecular weight of 513.43 g/mol. Its IUPAC name is 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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 CID52948349
Molecular FormulaC26H29BrN2O4
Molecular Weight513.43 g/mol
Exact Mass512.13
IUPAC Name17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H29N2O4.BrH/c1-29-23-6-5-18-13-22-20-15-25-24(31-17-32-25)14-19(20)7-11-28(22)16-21(18)26(23)30-12-4-10-27-8-2-3-9-27;/h5-6,13-16H,2-4,7-12,17H2,1H3;1H/q+1;/p-1
InChIKeyUDOKAPXFDDRZKK-UHFFFAOYSA-M
XLogP0.96
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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 52948349) is 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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 UDOKAPXFDDRZKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N2O4.BrH/c1-29-23-6-5-18-13-22-20-15-25-24(31-17-32-25)14-19(20)7-11-28(22)16-21(18)26(23)30-12-4-10-27-8-2-3-9-27;/h5-6,13-16H,2-4,7-12,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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-(3-pyrrolidin-1-ylpropoxy)-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 513.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-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 52948349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).