actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride

C18H19Ac2Br2ClN6O4-2 — CID 158047935

IUPACactinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride
SMILESCl.Nc1c([N+](=O)[O-])cc(Br)c2c1CNCC2.[Ac].[Ac].[NH-]c1c([N+](=O)[O-])cc(Br)c2c1C[N-]CC2
InChIInChI=1S/C9H10BrN3O2.C9H8BrN3O2.2Ac.ClH/c2*10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7;;;/h3,12H,1-2,4,11H2;3,11H,1-2,4H2;;;1H/q;-2;;;
InChIKeyMOUQPHLCJAAEDD-UHFFFAOYSA-N
MW1032.65 g/mol
LogP5.48
Rot. Bonds2

About actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride

actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride (PubChem CID 158047935) has the molecular formula C18H19Ac2Br2ClN6O4-2 and a molecular weight of 1032.65 g/mol. Its IUPAC name is actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride.

Molecular Properties

Compound Nameactinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride
PubChem CID158047935
Molecular FormulaC18H19Ac2Br2ClN6O4-2
Molecular Weight1032.65 g/mol
Exact Mass1030.01
IUPAC Nameactinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride
SMILESCl.Nc1c([N+](=O)[O-])cc(Br)c2c1CNCC2.[Ac].[Ac].[NH-]c1c([N+](=O)[O-])cc(Br)c2c1C[N-]CC2
InChIInChI=1S/C9H10BrN3O2.C9H8BrN3O2.2Ac.ClH/c2*10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7;;;/h3,12H,1-2,4,11H2;3,11H,1-2,4H2;;;1H/q;-2;;;
InChIKeyMOUQPHLCJAAEDD-UHFFFAOYSA-N
XLogP5.48
TPSA162.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride with MolForge

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Related Compounds

actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 19696196
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
CID 165113923
4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
5-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 70281218
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 54565341
1-bromo-2,4,5-trinitrobenzene
CID 13333986
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182

Frequently Asked Questions

What is the IUPAC name of actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride?
The IUPAC name of actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride (CID 158047935) is actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride.
What is the SMILES notation for actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride?
The canonical SMILES for actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride is Cl.Nc1c([N+](=O)[O-])cc(Br)c2c1CNCC2.[Ac].[Ac].[NH-]c1c([N+](=O)[O-])cc(Br)c2c1C[N-]CC2.
What is the InChIKey of actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride?
The InChIKey is MOUQPHLCJAAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2.C9H8BrN3O2.2Ac.ClH/c2*10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7;;;/h3,12H,1-2,4,11H2;3,11H,1-2,4H2;;;1H/q;-2;;;.
What are the key properties of actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride?
actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride has a molecular weight of 1032.65 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(5-bromo-7-nitro-3,4-dihydro-1H-isoquinolin-2-id-8-yl)azanide;5-bromo-7-nitro-1,2,3,4-tetrahydroisoquinolin-8-amine;hydrochloride is sourced from PubChem (CID 158047935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).