2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate

C21H22ClNO5 — CID 21144558

IUPAC2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3cc2cc1OC.O.[Cl-]
InChIInChI=1S/C21H20NO4.ClH.H2O/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4;;/h5-12H,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyXGPKURKORCQJJL-UHFFFAOYSA-M
MW403.86 g/mol
LogP-0.05
Rot. Bonds4

About 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate

2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate (PubChem CID 21144558) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate.

Molecular Properties

Compound Name2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
PubChem CID21144558
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3cc2cc1OC.O.[Cl-]
InChIInChI=1S/C21H20NO4.ClH.H2O/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4;;/h5-12H,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyXGPKURKORCQJJL-UHFFFAOYSA-M
XLogP-0.05
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 66602709
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
6,7-dimethoxy-1-methylisoquinoline
CID 20725
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
CID 88823218
2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate
CID 21155216
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517

Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
The IUPAC name of 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate (CID 21144558) is 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate.
What is the SMILES notation for 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
The canonical SMILES for 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate is COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3cc2cc1OC.O.[Cl-].
What is the InChIKey of 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
The InChIKey is XGPKURKORCQJJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20NO4.ClH.H2O/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4;;/h5-12H,1-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate has a molecular weight of 403.86 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate is sourced from PubChem (CID 21144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).