7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid

C21H25NO9S — CID 25210836

IUPAC7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
SMILESCOc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3.O=S(=O)(O)O
InChIInChI=1S/C21H23NO5.H2O4S/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22;1-5(2,3)4/h4-5,9-10H,6-8,11-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBERMQGHCGFPUNV-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.19
Rot. Bonds2

About 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid (PubChem CID 25210836) has the molecular formula C21H25NO9S and a molecular weight of 467.50 g/mol. Its IUPAC name is 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid.

Molecular Properties

Compound Name7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
PubChem CID25210836
Molecular FormulaC21H25NO9S
Molecular Weight467.50 g/mol
Exact Mass467.13
IUPAC Name7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
SMILESCOc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3.O=S(=O)(O)O
InChIInChI=1S/C21H23NO5.H2O4S/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22;1-5(2,3)4/h4-5,9-10H,6-8,11-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBERMQGHCGFPUNV-UHFFFAOYSA-N
XLogP2.19
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid with MolForge

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Related Compounds

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
CID 503963
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azoniatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one chloride
CID 43834458
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
15-(trideuteriomethyl)-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
CID 169445953
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
21-ethyl-16,17-dimethoxy-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 24826047
(14S)-14-deuterio-16,17-dimethoxy-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 176792518
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid?
The IUPAC name of 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid (CID 25210836) is 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid.
What is the SMILES notation for 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid?
The canonical SMILES for 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid is COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3.O=S(=O)(O)O.
What is the InChIKey of 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid?
The InChIKey is BERMQGHCGFPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.H2O4S/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22;1-5(2,3)4/h4-5,9-10H,6-8,11-12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid?
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid has a molecular weight of 467.50 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid is sourced from PubChem (CID 25210836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).