(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride

C23H22ClNO6 — CID 21417572

IUPAC(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
SMILESCOc1cc2cc[n+]3cc4c(OC(C)=O)c(OC)c(OC)cc4cc3c2cc1OC.[Cl-]
InChIInChI=1S/C23H22NO6.ClH/c1-13(25)30-22-17-12-24-7-6-14-9-19(26-2)20(27-3)11-16(14)18(24)8-15(17)10-21(28-4)23(22)29-5;/h6-12H,1-5H3;1H/q+1;/p-1
InChIKeyJRQRKTCVOAYKOJ-UHFFFAOYSA-M
MW443.88 g/mol
LogP0.70
Rot. Bonds5

About (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride

(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride (PubChem CID 21417572) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride.

Molecular Properties

Compound Name(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
PubChem CID21417572
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
SMILESCOc1cc2cc[n+]3cc4c(OC(C)=O)c(OC)c(OC)cc4cc3c2cc1OC.[Cl-]
InChIInChI=1S/C23H22NO6.ClH/c1-13(25)30-22-17-12-24-7-6-14-9-19(26-2)20(27-3)11-16(14)18(24)8-15(17)10-21(28-4)23(22)29-5;/h6-12H,1-5H3;1H/q+1;/p-1
InChIKeyJRQRKTCVOAYKOJ-UHFFFAOYSA-M
XLogP0.70
TPSA67.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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'}

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Related Compounds

(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate
CID 21417558
(7-fluoro-2,3-dimethoxynaphthalen-1-yl) 2-hydroxyacetate
CID 70443963
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417585
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 66602709
(E)-3-(2,3,6,7-tetramethoxynaphthalen-1-yl)prop-2-enamide
CID 170878033
(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate
CID 70442854

Frequently Asked Questions

What is the IUPAC name of (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride?
The IUPAC name of (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride (CID 21417572) is (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride.
What is the SMILES notation for (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride?
The canonical SMILES for (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride is COc1cc2cc[n+]3cc4c(OC(C)=O)c(OC)c(OC)cc4cc3c2cc1OC.[Cl-].
What is the InChIKey of (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride?
The InChIKey is JRQRKTCVOAYKOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22NO6.ClH/c1-13(25)30-22-17-12-24-7-6-14-9-19(26-2)20(27-3)11-16(14)18(24)8-15(17)10-21(28-4)23(22)29-5;/h6-12H,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride?
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride has a molecular weight of 443.88 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride is sourced from PubChem (CID 21417572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).