2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

C21H20BrNO4 — CID 21417492

IUPAC2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCOc1cc2cc[n+]3cc4c(O)c(OC)c(C)cc4cc3c2cc1OC.[Br-]
InChIInChI=1S/C21H19NO4.BrH/c1-12-7-14-8-17-15-10-19(25-3)18(24-2)9-13(15)5-6-22(17)11-16(14)20(23)21(12)26-4;/h5-11H,1-4H3;1H
InChIKeyOTNIMBSKBDAXSD-UHFFFAOYSA-N
MW430.30 g/mol
LogP0.78
Rot. Bonds3

About 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (PubChem CID 21417492) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.

Molecular Properties

Compound Name2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
PubChem CID21417492
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCOc1cc2cc[n+]3cc4c(O)c(OC)c(C)cc4cc3c2cc1OC.[Br-]
InChIInChI=1S/C21H19NO4.BrH/c1-12-7-14-8-17-15-10-19(25-3)18(24-2)9-13(15)5-6-22(17)11-16(14)20(23)21(12)26-4;/h5-11H,1-4H3;1H
InChIKeyOTNIMBSKBDAXSD-UHFFFAOYSA-N
XLogP0.78
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 50.78
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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Related Compounds

(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
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
3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 66602709
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
CID 88823218
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417585
2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 70267784
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
3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417500
8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
CID 21417676

Frequently Asked Questions

What is the IUPAC name of 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The IUPAC name of 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (CID 21417492) is 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.
What is the SMILES notation for 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The canonical SMILES for 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is COc1cc2cc[n+]3cc4c(O)c(OC)c(C)cc4cc3c2cc1OC.[Br-].
What is the InChIKey of 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The InChIKey is OTNIMBSKBDAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4.BrH/c1-12-7-14-8-17-15-10-19(25-3)18(24-2)9-13(15)5-6-22(17)11-16(14)20(23)21(12)26-4;/h5-11H,1-4H3;1H.
What are the key properties of 2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide has a molecular weight of 430.30 g/mol, XLogP of 0.78, 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-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is sourced from PubChem (CID 21417492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).