2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

C22H22BrNO4 — CID 21417570

IUPAC2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCOc1cc2cc[n+]3c(C)c4c(O)c(OC)ccc4c(C)c3c2cc1OC.[Br-]
InChIInChI=1S/C22H21NO4.BrH/c1-12-15-6-7-17(25-3)22(24)20(15)13(2)23-9-8-14-10-18(26-4)19(27-5)11-16(14)21(12)23;/h6-11H,1-5H3;1H
InChIKeyCGLBUKNXTJVRRL-UHFFFAOYSA-N
MW444.33 g/mol
LogP1.08
Rot. Bonds3

About 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (PubChem CID 21417570) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.

Molecular Properties

Compound Name2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
PubChem CID21417570
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCOc1cc2cc[n+]3c(C)c4c(O)c(OC)ccc4c(C)c3c2cc1OC.[Br-]
InChIInChI=1S/C22H21NO4.BrH/c1-12-15-6-7-17(25-3)22(24)20(15)13(2)23-9-8-14-10-18(26-4)19(27-5)11-16(14)21(12)23;/h6-11H,1-5H3;1H
InChIKeyCGLBUKNXTJVRRL-UHFFFAOYSA-N
XLogP1.08
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The IUPAC name of 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (CID 21417570) is 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.
What is the SMILES notation for 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The canonical SMILES for 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is COc1cc2cc[n+]3c(C)c4c(O)c(OC)ccc4c(C)c3c2cc1OC.[Br-].
What is the InChIKey of 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The InChIKey is CGLBUKNXTJVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4.BrH/c1-12-15-6-7-17(25-3)22(24)20(15)13(2)23-9-8-14-10-18(26-4)19(27-5)11-16(14)21(12)23;/h6-11H,1-5H3;1H.
What are the key properties of 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide has a molecular weight of 444.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10-trimethoxy-8,13-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is sourced from PubChem (CID 21417570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).