16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene

C20H20NO4+ — CID 163174469

IUPAC16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
SMILESCOc1cc2c(cc1OC)C1C=c3ccc4c(c3=C[NH+]1CC2)OCO4
InChIInChI=1S/C20H19NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10,16H,5-6,11H2,1-2H3/p+1
InChIKeyWRUUSFIBSXOGGC-UHFFFAOYSA-O
MW338.38 g/mol
LogP0.15
Rot. Bonds2

About 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene

16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene (PubChem CID 163174469) has the molecular formula C20H20NO4+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene.

Molecular Properties

Compound Name16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
PubChem CID163174469
Molecular FormulaC20H20NO4+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
SMILESCOc1cc2c(cc1OC)C1C=c3ccc4c(c3=C[NH+]1CC2)OCO4
InChIInChI=1S/C20H19NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10,16H,5-6,11H2,1-2H3/p+1
InChIKeyWRUUSFIBSXOGGC-UHFFFAOYSA-O
XLogP0.15
TPSA41.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene 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-2,4(8),9,14,16,18,20-heptaene
CID 163126033
2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 163175086
3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 163118795
(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
CID 11877139
1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one
CID 10716565
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
(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
(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6572752
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene?
The IUPAC name of 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene (CID 163174469) is 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene.
What is the SMILES notation for 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene?
The canonical SMILES for 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene is COc1cc2c(cc1OC)C1C=c3ccc4c(c3=C[NH+]1CC2)OCO4.
What is the InChIKey of 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene?
The InChIKey is WRUUSFIBSXOGGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10,16H,5-6,11H2,1-2H3/p+1.
What are the key properties of 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene?
16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene has a molecular weight of 338.38 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene is sourced from PubChem (CID 163174469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).