actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)

C20H22Ac2Br2N6O4-2 — CID 158073090

IUPACactinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
SMILESCN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.CN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.[Ac].[Ac]
InChIInChI=1S/2C10H11BrN3O2.2Ac/c2*1-13-3-2-6-7(5-13)8(11)4-9(10(6)12)14(15)16;;/h2*4,12H,2-3,5H2,1H3;;/q2*-1;;
InChIKeyLRQRASXMEJSECE-UHFFFAOYSA-N
MW1024.24 g/mol
LogP6.06
Rot. Bonds2

About actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)

actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide) (PubChem CID 158073090) has the molecular formula C20H22Ac2Br2N6O4-2 and a molecular weight of 1024.24 g/mol. Its IUPAC name is actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide).

Molecular Properties

Compound Nameactinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
PubChem CID158073090
Molecular FormulaC20H22Ac2Br2N6O4-2
Molecular Weight1024.24 g/mol
Exact Mass1022.06
IUPAC Nameactinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
SMILESCN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.CN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.[Ac].[Ac]
InChIInChI=1S/2C10H11BrN3O2.2Ac/c2*1-13-3-2-6-7(5-13)8(11)4-9(10(6)12)14(15)16;;/h2*4,12H,2-3,5H2,1H3;;/q2*-1;;
InChIKeyLRQRASXMEJSECE-UHFFFAOYSA-N
XLogP6.06
TPSA140.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.24
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 118465164
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
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
CID 155269752
7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072
2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid
CID 19072285
4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline
CID 171755650
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 10470810
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)?
The IUPAC name of actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide) (CID 158073090) is actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide).
What is the SMILES notation for actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)?
The canonical SMILES for actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide) is CN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.CN1CCc2c([NH-])c([N+](=O)[O-])cc(Br)c2C1.[Ac].[Ac].
What is the InChIKey of actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)?
The InChIKey is LRQRASXMEJSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11BrN3O2.2Ac/c2*1-13-3-2-6-7(5-13)8(11)4-9(10(6)12)14(15)16;;/h2*4,12H,2-3,5H2,1H3;;/q2*-1;;.
What are the key properties of actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)?
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide) has a molecular weight of 1024.24 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide) is sourced from PubChem (CID 158073090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).