16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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

C36H30BrNO6 — CID 70689845

IUPAC16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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+](cc2c1OCCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C36H30NO6.BrH/c1-38-32-12-9-24-17-30-28-20-35-34(41-22-42-35)18-25(28)13-14-37(30)21-29(24)36(32)40-16-4-15-39-27-10-7-23(8-11-27)33-19-26-5-2-3-6-31(26)43-33;/h2-3,5-12,17-21H,4,13-16,22H2,1H3;1H/q+1;/p-1
InChIKeyZHWDKRHVIIHAEM-UHFFFAOYSA-M
MW652.54 g/mol
LogP4.35
Rot. Bonds8

About 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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

16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 70689845) has the molecular formula C36H30BrNO6 and a molecular weight of 652.54 g/mol. Its IUPAC name is 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 Name16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 CID70689845
Molecular FormulaC36H30BrNO6
Molecular Weight652.54 g/mol
Exact Mass651.13
IUPAC Name16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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+](cc2c1OCCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C36H30NO6.BrH/c1-38-32-12-9-24-17-30-28-20-35-34(41-22-42-35)18-25(28)13-14-37(30)21-29(24)36(32)40-16-4-15-39-27-10-7-23(8-11-27)33-19-26-5-2-3-6-31(26)43-33;/h2-3,5-12,17-21H,4,13-16,22H2,1H3;1H/q+1;/p-1
InChIKeyZHWDKRHVIIHAEM-UHFFFAOYSA-M
XLogP4.35
TPSA63.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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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Frequently Asked Questions

What is the IUPAC name of 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 70689845) is 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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+](cc2c1OCCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 ZHWDKRHVIIHAEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30NO6.BrH/c1-38-32-12-9-24-17-30-28-20-35-34(41-22-42-35)18-25(28)13-14-37(30)21-29(24)36(32)40-16-4-15-39-27-10-7-23(8-11-27)33-19-26-5-2-3-6-31(26)43-33;/h2-3,5-12,17-21H,4,13-16,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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?
16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 652.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[4-(1-benzofuran-2-yl)phenoxy]propoxy]-17-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 70689845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).