17-methoxy-16-(4-phenoxybutoxy)-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

C29H28BrNO5 — CID 46232036

IUPAC17-methoxy-16-(4-phenoxybutoxy)-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+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H28NO5.BrH/c1-31-26-10-9-20-15-25-23-17-28-27(34-19-35-28)16-21(23)11-12-30(25)18-24(20)29(26)33-14-6-5-13-32-22-7-3-2-4-8-22;/h2-4,7-10,15-18H,5-6,11-14,19H2,1H3;1H/q+1;/p-1
InChIKeyRGAFBRYQCWMODS-UHFFFAOYSA-M
MW550.45 g/mol
LogP2.33
Rot. Bonds8

About 17-methoxy-16-(4-phenoxybutoxy)-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-phenoxybutoxy)-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 46232036) has the molecular formula C29H28BrNO5 and a molecular weight of 550.45 g/mol. Its IUPAC name is 17-methoxy-16-(4-phenoxybutoxy)-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-phenoxybutoxy)-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 CID46232036
Molecular FormulaC29H28BrNO5
Molecular Weight550.45 g/mol
Exact Mass549.12
IUPAC Name17-methoxy-16-(4-phenoxybutoxy)-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+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H28NO5.BrH/c1-31-26-10-9-20-15-25-23-17-28-27(34-19-35-28)16-21(23)11-12-30(25)18-24(20)29(26)33-14-6-5-13-32-22-7-3-2-4-8-22;/h2-4,7-10,15-18H,5-6,11-14,19H2,1H3;1H/q+1;/p-1
InChIKeyRGAFBRYQCWMODS-UHFFFAOYSA-M
XLogP2.33
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 52.33
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-(4-phenoxybutoxy)-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-phenoxybutoxy)-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 46232036) is 17-methoxy-16-(4-phenoxybutoxy)-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-phenoxybutoxy)-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-phenoxybutoxy)-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+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(4-phenoxybutoxy)-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 RGAFBRYQCWMODS-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28NO5.BrH/c1-31-26-10-9-20-15-25-23-17-28-27(34-19-35-28)16-21(23)11-12-30(25)18-24(20)29(26)33-14-6-5-13-32-22-7-3-2-4-8-22;/h2-4,7-10,15-18H,5-6,11-14,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(4-phenoxybutoxy)-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-phenoxybutoxy)-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 550.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(4-phenoxybutoxy)-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 46232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).