16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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

C35H28BrNO6 — CID 70692000

IUPAC16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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+](cc2c1OCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H28NO6.BrH/c1-37-31-11-8-23-16-29-27-19-34-33(40-21-41-34)17-24(27)12-13-36(29)20-28(23)35(31)39-15-14-38-26-9-6-22(7-10-26)32-18-25-4-2-3-5-30(25)42-32;/h2-11,16-20H,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyHNHWXSIUUXGOFM-UHFFFAOYSA-M
MW638.51 g/mol
LogP3.96
Rot. Bonds7

About 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 70692000) has the molecular formula C35H28BrNO6 and a molecular weight of 638.51 g/mol. Its IUPAC name is 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 CID70692000
Molecular FormulaC35H28BrNO6
Molecular Weight638.51 g/mol
Exact Mass637.11
IUPAC Name16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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+](cc2c1OCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H28NO6.BrH/c1-37-31-11-8-23-16-29-27-19-34-33(40-21-41-34)17-24(27)12-13-36(29)20-28(23)35(31)39-15-14-38-26-9-6-22(7-10-26)32-18-25-4-2-3-5-30(25)42-32;/h2-11,16-20H,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyHNHWXSIUUXGOFM-UHFFFAOYSA-M
XLogP3.96
TPSA63.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.51
LogP ≤ 53.96
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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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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Related Compounds

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Oxonantenine
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Epiberberine
CID 160876
Coptisine hydrochloride
CID 72321
Lanuginosine
CID 97622
Dicentrinone
CID 177744
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride
CID 6426334
13-(4,4-Diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
CID 76336682
17-Methoxy-16-[[4-(trifluoromethyl)phenyl]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 162652858

Frequently Asked Questions

What is the IUPAC name of 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 70692000) is 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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+](cc2c1OCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 HNHWXSIUUXGOFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28NO6.BrH/c1-37-31-11-8-23-16-29-27-19-34-33(40-21-41-34)17-24(27)12-13-36(29)20-28(23)35(31)39-15-14-38-26-9-6-22(7-10-26)32-18-25-4-2-3-5-30(25)42-32;/h2-11,16-20H,12-15,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 638.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[4-(1-benzofuran-2-yl)phenoxy]ethoxy]-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 70692000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).