acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium

C24H25NO9S — CID 90678968

IUPACacetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium
SMILESCC(=O)OS(=O)(=O)[O-].COc1cc2cc3cc4cc(OC)c(OC)cc4c(C)[n+]3cc2cc1OC
InChIInChI=1S/C22H22NO4.C2H4O5S/c1-13-18-11-22(27-5)20(25-3)9-15(18)7-17-6-14-8-19(24-2)21(26-4)10-16(14)12-23(13)17;1-2(3)7-8(4,5)6/h6-12H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyNZWIGCHGDWJPFZ-UHFFFAOYSA-M
MW503.53 g/mol
LogP3.08
Rot. Bonds5

About acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium

acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium (PubChem CID 90678968) has the molecular formula C24H25NO9S and a molecular weight of 503.53 g/mol. Its IUPAC name is acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium.

Molecular Properties

Compound Nameacetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium
PubChem CID90678968
Molecular FormulaC24H25NO9S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC Nameacetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium
SMILESCC(=O)OS(=O)(=O)[O-].COc1cc2cc3cc4cc(OC)c(OC)cc4c(C)[n+]3cc2cc1OC
InChIInChI=1S/C22H22NO4.C2H4O5S/c1-13-18-11-22(27-5)20(25-3)9-15(18)7-17-6-14-8-19(24-2)21(26-4)10-16(14)12-23(13)17;1-2(3)7-8(4,5)6/h6-12H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyNZWIGCHGDWJPFZ-UHFFFAOYSA-M
XLogP3.08
TPSA124.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71462213
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
2,3,6,7-tetramethoxy-1-methylnaphthalene
CID 163473055
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
1-(6,7-dimethoxynaphthalen-1-yl)ethanone
CID 54066039
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 70267784
(E)-3-(2,3,6,7-tetramethoxynaphthalen-1-yl)prop-2-enamide
CID 170878033
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
CID 23296079
1-[4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]ethanone
CID 143741295
2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
CID 139214699
1-(3,6-dimethoxy-7-methylnaphthalen-2-yl)ethanone
CID 174193299

Frequently Asked Questions

What is the IUPAC name of acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium?
The IUPAC name of acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium (CID 90678968) is acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium.
What is the SMILES notation for acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium?
The canonical SMILES for acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium is CC(=O)OS(=O)(=O)[O-].COc1cc2cc3cc4cc(OC)c(OC)cc4c(C)[n+]3cc2cc1OC.
What is the InChIKey of acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium?
The InChIKey is NZWIGCHGDWJPFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO4.C2H4O5S/c1-13-18-11-22(27-5)20(25-3)9-15(18)7-17-6-14-8-19(24-2)21(26-4)10-16(14)12-23(13)17;1-2(3)7-8(4,5)6/h6-12H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium?
acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium has a molecular weight of 503.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium is sourced from PubChem (CID 90678968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).