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

C21H24ClNO5 — CID 43834458

IUPAC7,8-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
SMILESCOc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3.[Cl-]
InChIInChI=1S/C21H23NO5.ClH/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;/h4-5,9-10H,6-8,11-12H2,1-3H3;1H
InChIKeyBPAVANNIWODSTP-UHFFFAOYSA-N
MW405.88 g/mol
LogP-1.57
Rot. Bonds2

About 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

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 (PubChem CID 43834458) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,8-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
PubChem CID43834458
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name7,8-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
SMILESCOc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3.[Cl-]
InChIInChI=1S/C21H23NO5.ClH/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;/h4-5,9-10H,6-8,11-12H2,1-3H3;1H
InChIKeyBPAVANNIWODSTP-UHFFFAOYSA-N
XLogP-1.57
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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)-hexaen-2-one;sulfuric acid
CID 25210836
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
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-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
(2E)-7,8-dimethoxy-2-trimethylsilyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),2,4(9),5,7,14,16(20)-heptaen-10-one
CID 10812316
(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
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one
CID 163163655
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3.[Cl-].
What is the InChIKey of 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?
The InChIKey is BPAVANNIWODSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.ClH/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;/h4-5,9-10H,6-8,11-12H2,1-3H3;1H.
What are the key properties of 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?
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 has a molecular weight of 405.88 g/mol, XLogP of -1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43834458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).