1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

C22H22NO4+ — CID 21417585

IUPAC1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1cc2cc[n+]3cc4c(O)cc(C)c(C)c4cc3c2c(OC)c1OC
InChIInChI=1S/C22H21NO4/c1-12-8-18(24)16-11-23-7-6-14-9-19(25-3)21(26-4)22(27-5)20(14)17(23)10-15(16)13(12)2/h6-11H,1-5H3/p+1
InChIKeyBQYPCCATKSFTSH-UHFFFAOYSA-O
MW364.42 g/mol
LogP4.08
Rot. Bonds3

About 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (PubChem CID 21417585) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.

Molecular Properties

Compound Name1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
PubChem CID21417585
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1cc2cc[n+]3cc4c(O)cc(C)c(C)c4cc3c2c(OC)c1OC
InChIInChI=1S/C22H21NO4/c1-12-8-18(24)16-11-23-7-6-14-9-19(25-3)21(26-4)22(27-5)20(14)17(23)10-15(16)13(12)2/h6-11H,1-5H3/p+1
InChIKeyBQYPCCATKSFTSH-UHFFFAOYSA-O
XLogP4.08
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.08
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'}

Analyze 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7,8-trimethoxynaphthalen-1-ol
CID 15073678
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417500
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
3,17-dimethoxy-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 bromide
CID 21417451
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,12-diol bromide
CID 21417543
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
CID 88823218
5,6,7-trimethoxyphenanthren-2-ol
CID 11997529
8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide
CID 159315408
1,2,3,8-tetramethoxynaphthalene
CID 91328449
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The IUPAC name of 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (CID 21417585) is 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.
What is the SMILES notation for 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The canonical SMILES for 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is COc1cc2cc[n+]3cc4c(O)cc(C)c(C)c4cc3c2c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The InChIKey is BQYPCCATKSFTSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21NO4/c1-12-8-18(24)16-11-23-7-6-14-9-19(25-3)21(26-4)22(27-5)20(14)17(23)10-15(16)13(12)2/h6-11H,1-5H3/p+1.
What are the key properties of 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol has a molecular weight of 364.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is sourced from PubChem (CID 21417585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).