acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium

C30H29NO9S — CID 71462213

IUPACacetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C28H26NO4.C2H4O5S/c1-17-21-16-26(31-3)25(30-2)14-19(21)13-24-23-15-22(18-9-7-6-8-10-18)28(33-5)27(32-4)20(23)11-12-29(17)24;1-2(3)7-8(4,5)6/h6-16H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyMSGXBXSCXLCALU-UHFFFAOYSA-M
MW579.63 g/mol
LogP4.75
Rot. Bonds6

About acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium

acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71462213) has the molecular formula C30H29NO9S and a molecular weight of 579.63 g/mol. Its IUPAC name is acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Nameacetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID71462213
Molecular FormulaC30H29NO9S
Molecular Weight579.63 g/mol
Exact Mass579.16
IUPAC Nameacetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C28H26NO4.C2H4O5S/c1-17-21-16-26(31-3)25(30-2)14-19(21)13-24-23-15-22(18-9-7-6-8-10-18)28(33-5)27(32-4)20(23)11-12-29(17)24;1-2(3)7-8(4,5)6/h6-16H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyMSGXBXSCXLCALU-UHFFFAOYSA-M
XLogP4.75
TPSA124.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.75
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71460508
3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71455031
acetyl sulfate;2,3,9,10-tetramethoxy-5-methylisoquinolino[2,3-b]isoquinolin-6-ium
CID 90678968
[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
CID 66602729
2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 71456824
3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 66618857
2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 70267784
1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone
CID 3392783
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
[3-(acetyloxymethyl)-6,7-dimethoxy-4-(1-oxidopyridin-1-ium-3-yl)naphthalen-2-yl]methyl acetate
CID 19006246
2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
CID 139214699
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814

Frequently Asked Questions

What is the IUPAC name of acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium (CID 71462213) is acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium is CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC.
What is the InChIKey of acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is MSGXBXSCXLCALU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26NO4.C2H4O5S/c1-17-21-16-26(31-3)25(30-2)14-19(21)13-24-23-15-22(18-9-7-6-8-10-18)28(33-5)27(32-4)20(23)11-12-29(17)24;1-2(3)7-8(4,5)6/h6-16H,1-5H3;1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium?
acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 579.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).