4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline

C56H47Br5N7O+ — CID 159102025

IUPAC4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline
SMILESCc1ccc2c(-[n+]3ccccc3)ncc(Br)c2c1.Cc1ccc2c(C)ncc(Br)c2c1.Cc1ccc2c(N)ncc(Br)c2c1.Cc1ccc2c[n+]([O-])cc(Br)c2c1.Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C15H12BrN2.C11H10BrN.C10H9BrN2.C10H8BrNO.C10H8BrN/c1-11-5-6-12-13(9-11)14(16)10-17-15(12)18-7-3-2-4-8-18;1-7-3-4-9-8(2)13-6-11(12)10(9)5-7;1-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-7-2-3-8-5-12(13)6-10(11)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-10H,1H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);2-6H,1H3;2-6H,1H3/q+1;;;;
InChIKeyKDKFJNLZJDDYMA-UHFFFAOYSA-N
MW1233.56 g/mol
LogP15.93
Rot. Bonds1

About 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline

4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline (PubChem CID 159102025) has the molecular formula C56H47Br5N7O+ and a molecular weight of 1233.56 g/mol. Its IUPAC name is 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline.

Molecular Properties

Compound Name4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline
PubChem CID159102025
Molecular FormulaC56H47Br5N7O+
Molecular Weight1233.56 g/mol
Exact Mass1227.98
IUPAC Name4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline
SMILESCc1ccc2c(-[n+]3ccccc3)ncc(Br)c2c1.Cc1ccc2c(C)ncc(Br)c2c1.Cc1ccc2c(N)ncc(Br)c2c1.Cc1ccc2c[n+]([O-])cc(Br)c2c1.Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C15H12BrN2.C11H10BrN.C10H9BrN2.C10H8BrNO.C10H8BrN/c1-11-5-6-12-13(9-11)14(16)10-17-15(12)18-7-3-2-4-8-18;1-7-3-4-9-8(2)13-6-11(12)10(9)5-7;1-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-7-2-3-8-5-12(13)6-10(11)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-10H,1H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);2-6H,1H3;2-6H,1H3/q+1;;;;
InChIKeyKDKFJNLZJDDYMA-UHFFFAOYSA-N
XLogP15.93
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.56
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline 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

3,5-dibromo-N-cyclohexyl-4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine
CID 67026841
3-[3-[4,6-Bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582367
1-[4-[4-(3,5-Dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 118582376
1-[4-[4-[3,5-Di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 118582385
6-[4-[3,5-Bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582424
3-[3-[3-[4,6-Di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582434
6-[4-[3,5-Bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline
CID 129290335
1-[3-(2,6-Dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline
CID 130393603
5-bromo-N-cyclohexyl-4-(1-piperidin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine
CID 141220301
7-[3-Bromo-5-[4-(3,5-diphenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-2-(3-bromophenyl)-4-naphthalen-2-ylpyrido[2,3-d]pyrimidine
CID 145586501
6-anthracen-9-yl-N-pyridin-2-ylpyridin-2-amine;2-anthracen-9-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-bromo-N-pyridin-2-ylpyridin-2-amine
CID 157075720
Bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 157112810

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline?
The IUPAC name of 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline (CID 159102025) is 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline.
What is the SMILES notation for 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline?
The canonical SMILES for 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline is Cc1ccc2c(-[n+]3ccccc3)ncc(Br)c2c1.Cc1ccc2c(C)ncc(Br)c2c1.Cc1ccc2c(N)ncc(Br)c2c1.Cc1ccc2c[n+]([O-])cc(Br)c2c1.Cc1ccc2cncc(Br)c2c1.
What is the InChIKey of 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline?
The InChIKey is KDKFJNLZJDDYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN2.C11H10BrN.C10H9BrN2.C10H8BrNO.C10H8BrN/c1-11-5-6-12-13(9-11)14(16)10-17-15(12)18-7-3-2-4-8-18;1-7-3-4-9-8(2)13-6-11(12)10(9)5-7;1-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-7-2-3-8-5-12(13)6-10(11)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-10H,1H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);2-6H,1H3;2-6H,1H3/q+1;;;;.
What are the key properties of 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline?
4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline has a molecular weight of 1233.56 g/mol, XLogP of 15.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,6-dimethylisoquinoline;4-bromo-6-methylisoquinolin-1-amine;4-bromo-6-methylisoquinoline;4-bromo-6-methyl-2-oxidoisoquinolin-2-ium;4-bromo-6-methyl-1-pyridin-1-ium-1-ylisoquinoline is sourced from PubChem (CID 159102025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).