2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide

C18H14BrNO3 — CID 21417696

IUPAC2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
SMILESCOc1ccc2cc[n+]3cc4c(O)c(O)ccc4cc3c2c1.[Br-]
InChIInChI=1S/C18H13NO3.BrH/c1-22-13-4-2-11-6-7-19-10-15-12(3-5-17(20)18(15)21)8-16(19)14(11)9-13;/h2-10,20H,1H3;1H
InChIKeyZYQXREISMCOYFD-UHFFFAOYSA-N
MW372.22 g/mol
LogP0.16
Rot. Bonds1

About 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide

2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide (PubChem CID 21417696) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide.

Molecular Properties

Compound Name2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
PubChem CID21417696
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
SMILESCOc1ccc2cc[n+]3cc4c(O)c(O)ccc4cc3c2c1.[Br-]
InChIInChI=1S/C18H13NO3.BrH/c1-22-13-4-2-11-6-7-19-10-15-12(3-5-17(20)18(15)21)8-16(19)14(11)9-13;/h2-10,20H,1H3;1H
InChIKeyZYQXREISMCOYFD-UHFFFAOYSA-N
XLogP0.16
TPSA53.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,12-diol bromide
CID 21417543
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417500
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-1,2,3,4,9-pentol
CID 88823218
2-aminoisoquinolin-2-ium-7,8-diol
CID 144618148
1-(2-hydroxy-6-methoxynaphthalen-1-yl)ethanone
CID 13085663
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
7-methoxy-3-methylnaphthalen-1-ol
CID 14832999
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
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
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-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide?
The IUPAC name of 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide (CID 21417696) is 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide.
What is the SMILES notation for 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide?
The canonical SMILES for 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide is COc1ccc2cc[n+]3cc4c(O)c(O)ccc4cc3c2c1.[Br-].
What is the InChIKey of 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide?
The InChIKey is ZYQXREISMCOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3.BrH/c1-22-13-4-2-11-6-7-19-10-15-12(3-5-17(20)18(15)21)8-16(19)14(11)9-13;/h2-10,20H,1H3;1H.
What are the key properties of 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide?
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide has a molecular weight of 372.22 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide is sourced from PubChem (CID 21417696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).