magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide

C68H100Br3ClMgN4OS4 — CID 157141457

IUPACmagnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide
SMILESCCCCCCCC(=O)Cl.CCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1.CCCCCCCc1nc2ccc(Br)cc2s1.Nc1ccc(Br)cc1S.[Br-].[CH2-]CCCCCCCCCCC.[Mg+2]
InChIInChI=1S/C28H36N2S2.C14H18BrNS.C12H25.C8H15ClO.C6H6BrNS.BrH.Mg/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2;1-2-3-4-5-6-7-14-16-12-9-8-11(15)10-13(12)17-14;1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-4-5-6-7-8(9)10;7-4-1-2-5(8)6(9)3-4;;/h15-20H,3-14H2,1-2H3;8-10H,2-7H2,1H3;1,3-12H2,2H3;2-7H2,1H3;1-3,9H,8H2;1H;/q;;-1;;;;+2/p-1
InChIKeyZEUXVDRQZNJXPK-UHFFFAOYSA-M
MW1417.31 g/mol
LogP21.97
Rot. Bonds34

About magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide

magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide (PubChem CID 157141457) has the molecular formula C68H100Br3ClMgN4OS4 and a molecular weight of 1417.31 g/mol. Its IUPAC name is magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide.

Molecular Properties

Compound Namemagnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide
PubChem CID157141457
Molecular FormulaC68H100Br3ClMgN4OS4
Molecular Weight1417.31 g/mol
Exact Mass1412.39
IUPAC Namemagnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide
SMILESCCCCCCCC(=O)Cl.CCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1.CCCCCCCc1nc2ccc(Br)cc2s1.Nc1ccc(Br)cc1S.[Br-].[CH2-]CCCCCCCCCCC.[Mg+2]
InChIInChI=1S/C28H36N2S2.C14H18BrNS.C12H25.C8H15ClO.C6H6BrNS.BrH.Mg/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2;1-2-3-4-5-6-7-14-16-12-9-8-11(15)10-13(12)17-14;1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-4-5-6-7-8(9)10;7-4-1-2-5(8)6(9)3-4;;/h15-20H,3-14H2,1-2H3;8-10H,2-7H2,1H3;1,3-12H2,2H3;2-7H2,1H3;1-3,9H,8H2;1H;/q;;-1;;;;+2/p-1
InChIKeyZEUXVDRQZNJXPK-UHFFFAOYSA-M
XLogP21.97
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.31
LogP ≤ 521.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide?
The IUPAC name of magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide (CID 157141457) is magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide.
What is the SMILES notation for magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide?
The canonical SMILES for magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide is CCCCCCCC(=O)Cl.CCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1.CCCCCCCc1nc2ccc(Br)cc2s1.Nc1ccc(Br)cc1S.[Br-].[CH2-]CCCCCCCCCCC.[Mg+2].
What is the InChIKey of magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide?
The InChIKey is ZEUXVDRQZNJXPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36N2S2.C14H18BrNS.C12H25.C8H15ClO.C6H6BrNS.BrH.Mg/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2;1-2-3-4-5-6-7-14-16-12-9-8-11(15)10-13(12)17-14;1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-4-5-6-7-8(9)10;7-4-1-2-5(8)6(9)3-4;;/h15-20H,3-14H2,1-2H3;8-10H,2-7H2,1H3;1,3-12H2,2H3;2-7H2,1H3;1-3,9H,8H2;1H;/q;;-1;;;;+2/p-1.
What are the key properties of magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide?
magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide has a molecular weight of 1417.31 g/mol, XLogP of 21.97, 34 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide is sourced from PubChem (CID 157141457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).