zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline

C37H37BrN2Zn — CID 157389485

IUPACzinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(Br)ccc23)c1.Cc1cc(C)cc(-c2nccc3cc(C)ccc23)c1.[CH3-].[CH3-].[Zn+2]
InChIInChI=1S/C18H17N.C17H14BrN.2CH3.Zn/c1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;;;/h4-11H,1-3H3;3-10H,1-2H3;2*1H3;/q;;2*-1;+2
InChIKeyBLVGVBOKOFBAAP-UHFFFAOYSA-N
MW655.01 g/mol
LogP11.01
Rot. Bonds2

About zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline

zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline (PubChem CID 157389485) has the molecular formula C37H37BrN2Zn and a molecular weight of 655.01 g/mol. Its IUPAC name is zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline.

Molecular Properties

Compound Namezinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline
PubChem CID157389485
Molecular FormulaC37H37BrN2Zn
Molecular Weight655.01 g/mol
Exact Mass652.14
IUPAC Namezinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(Br)ccc23)c1.Cc1cc(C)cc(-c2nccc3cc(C)ccc23)c1.[CH3-].[CH3-].[Zn+2]
InChIInChI=1S/C18H17N.C17H14BrN.2CH3.Zn/c1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;;;/h4-11H,1-3H3;3-10H,1-2H3;2*1H3;/q;;2*-1;+2
InChIKeyBLVGVBOKOFBAAP-UHFFFAOYSA-N
XLogP11.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
2-[[7-(Isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
CID 51039365
1-[[7-(Quinolin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]quinolin-1-ium dibromide
CID 54580376
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845
2-Methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
CID 57401348
6-Bromo-1-methylisoquinoline
CID 74889121
2-Methyl-1-[[4-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630696
1-Methyl-3-[10-(1-methylquinolin-1-ium-3-yl)anthracen-9-yl]quinolin-1-ium
CID 156021800
2-[5-[3-(5-Isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
CID 24743355
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
6-Bromo-3-methylisoquinoline
CID 20616783

Frequently Asked Questions

What is the IUPAC name of zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline?
The IUPAC name of zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline (CID 157389485) is zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline.
What is the SMILES notation for zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline?
The canonical SMILES for zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline is Cc1cc(C)cc(-c2nccc3cc(Br)ccc23)c1.Cc1cc(C)cc(-c2nccc3cc(C)ccc23)c1.[CH3-].[CH3-].[Zn+2].
What is the InChIKey of zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline?
The InChIKey is BLVGVBOKOFBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C17H14BrN.2CH3.Zn/c1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;;;/h4-11H,1-3H3;3-10H,1-2H3;2*1H3;/q;;2*-1;+2.
What are the key properties of zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline?
zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline has a molecular weight of 655.01 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;6-bromo-1-(3,5-dimethylphenyl)isoquinoline;carbanide;1-(3,5-dimethylphenyl)-6-methylisoquinoline is sourced from PubChem (CID 157389485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).