methyl 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-12-carboxylate

C22H20NO6+ — CID 56947374

IUPACmethyl 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-12-carboxylate
SMILESCOC(=O)C1Cc2cc3c(cc2-c2cc4ccc(OC)c(OC)c4c[n+]21)OCO3
InChIInChI=1S/C22H20NO6/c1-25-18-5-4-12-6-16-14-9-20-19(28-11-29-20)8-13(14)7-17(22(24)27-3)23(16)10-15(12)21(18)26-2/h4-6,8-10,17H,7,11H2,1-3H3/q+1
InChIKeyRXCAZRPEPTYXLI-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.81
Rot. Bonds3

About methyl 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-12-carboxylate

methyl 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-12-carboxylate (PubChem CID 56947374) has the molecular formula C22H20NO6+ and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 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-12-carboxylate.

Molecular Properties

Compound Namemethyl 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-12-carboxylate
PubChem CID56947374
Molecular FormulaC22H20NO6+
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Namemethyl 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-12-carboxylate
SMILESCOC(=O)C1Cc2cc3c(cc2-c2cc4ccc(OC)c(OC)c4c[n+]21)OCO3
InChIInChI=1S/C22H20NO6/c1-25-18-5-4-12-6-16-14-9-20-19(28-11-29-20)8-13(14)7-17(22(24)27-3)23(16)10-15(12)21(18)26-2/h4-6,8-10,17H,7,11H2,1-3H3/q+1
InChIKeyRXCAZRPEPTYXLI-UHFFFAOYSA-N
XLogP2.81
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 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-12-carboxylate with MolForge

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Related Compounds

2-(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-octaen-12-yl)acetic acid chloride
CID 56947377
17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride
CID 155565440
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
(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
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
methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
CID 44584437
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
[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone
CID 66619376
methyl 4-[(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)oxymethyl]benzoate bromide
CID 162650676
2-[(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]-N-(2-phenylethyl)acetamide chloride
CID 70685191

Frequently Asked Questions

What is the IUPAC name of methyl 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-12-carboxylate?
The IUPAC name of methyl 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-12-carboxylate (CID 56947374) is methyl 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-12-carboxylate.
What is the SMILES notation for methyl 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-12-carboxylate?
The canonical SMILES for methyl 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-12-carboxylate is COC(=O)C1Cc2cc3c(cc2-c2cc4ccc(OC)c(OC)c4c[n+]21)OCO3.
What is the InChIKey of methyl 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-12-carboxylate?
The InChIKey is RXCAZRPEPTYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO6/c1-25-18-5-4-12-6-16-14-9-20-19(28-11-29-20)8-13(14)7-17(22(24)27-3)23(16)10-15(12)21(18)26-2/h4-6,8-10,17H,7,11H2,1-3H3/q+1.
What are the key properties of methyl 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-12-carboxylate?
methyl 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-12-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-12-carboxylate is sourced from PubChem (CID 56947374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).