magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride

C55H58Cl2MgN2O8 — CID 158939638

IUPACmagnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride
SMILESC.C.C.COc1ccc2c(c1OC)C(c1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C26H23NO4.C20H18NO4.C6H5.3CH4.2ClH.Mg/c1-28-21-9-8-18-12-20-19-14-23-22(30-15-31-23)13-17(19)10-11-27(20)25(24(18)26(21)29-2)16-6-4-3-5-7-16;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-2-4-6-5-3-1;;;;;;/h3-9,12-14,25H,10-11,15H2,1-2H3;3-4,7-10H,5-6,11H2,1-2H3;1-5H;3*1H4;2*1H;/q;+1;-1;;;;;;+2/p-2
InChIKeyRLCVAWSIGBKQLA-UHFFFAOYSA-L
MW970.29 g/mol
LogP5.01
Rot. Bonds5

About magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride

magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride (PubChem CID 158939638) has the molecular formula C55H58Cl2MgN2O8 and a molecular weight of 970.29 g/mol. Its IUPAC name is magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride.

Molecular Properties

Compound Namemagnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride
PubChem CID158939638
Molecular FormulaC55H58Cl2MgN2O8
Molecular Weight970.29 g/mol
Exact Mass968.34
IUPAC Namemagnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride
SMILESC.C.C.COc1ccc2c(c1OC)C(c1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C26H23NO4.C20H18NO4.C6H5.3CH4.2ClH.Mg/c1-28-21-9-8-18-12-20-19-14-23-22(30-15-31-23)13-17(19)10-11-27(20)25(24(18)26(21)29-2)16-6-4-3-5-7-16;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-2-4-6-5-3-1;;;;;;/h3-9,12-14,25H,10-11,15H2,1-2H3;3-4,7-10H,5-6,11H2,1-2H3;1-5H;3*1H4;2*1H;/q;+1;-1;;;;;;+2/p-2
InChIKeyRLCVAWSIGBKQLA-UHFFFAOYSA-L
XLogP5.01
TPSA80.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride with MolForge

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Related Compounds

16,17-dimethoxy-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 90118391
16,17-dimethoxy-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;hydrobromide
CID 146171767
2-carboxyphenolate;16,17-dimethoxy-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 54731523
(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-octaen-16-yl) N,N-dimethylcarbamate chloride
CID 10741219
16,17-dimethoxy-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;(E)-3-phenylprop-2-enoate
CID 51037520
(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-octaen-16-yl) N,N-dimethylcarbamate
CID 10741220
16-butoxy-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 71517542
16-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-octaen-17-ol chloride
CID 5321913
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
(14R)-17-methoxy-14-methyl-16-(4-phenoxybutoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792535
3,16,17-trimethoxy-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 chloride
CID 3082297
1-[5-[(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-octaen-16-yl)oxy]pentyl]-3H-indol-2-one
CID 132525923

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride?
The IUPAC name of magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride (CID 158939638) is magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride.
What is the SMILES notation for magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride?
The canonical SMILES for magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride is C.C.C.COc1ccc2c(c1OC)C(c1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4.COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride?
The InChIKey is RLCVAWSIGBKQLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H23NO4.C20H18NO4.C6H5.3CH4.2ClH.Mg/c1-28-21-9-8-18-12-20-19-14-23-22(30-15-31-23)13-17(19)10-11-27(20)25(24(18)26(21)29-2)16-6-4-3-5-7-16;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-2-4-6-5-3-1;;;;;;/h3-9,12-14,25H,10-11,15H2,1-2H3;3-4,7-10H,5-6,11H2,1-2H3;1-5H;3*1H4;2*1H;/q;+1;-1;;;;;;+2/p-2.
What are the key properties of magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride?
magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride has a molecular weight of 970.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;16,17-dimethoxy-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-14-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;methane;dichloride is sourced from PubChem (CID 158939638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).