dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide

C28H40Br2Mg2O2 — CID 59738946

IUPACdimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide
SMILESCCCCCCCCOc1cc[c-]c(-c2[c-]ccc(OCCCCCCCC)c2)c1.[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C28H40O2.2BrH.2Mg/c1-3-5-7-9-11-13-21-29-27-19-15-17-25(23-27)26-18-16-20-28(24-26)30-22-14-12-10-8-6-4-2;;;;/h15-16,19-20,23-24H,3-14,21-22H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2
InChIKeyYXPOASQDUHGELH-UHFFFAOYSA-L
MW617.04 g/mol
LogP1.68
Rot. Bonds17

About dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide

dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide (PubChem CID 59738946) has the molecular formula C28H40Br2Mg2O2 and a molecular weight of 617.04 g/mol. Its IUPAC name is dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide.

Molecular Properties

Compound Namedimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide
PubChem CID59738946
Molecular FormulaC28H40Br2Mg2O2
Molecular Weight617.04 g/mol
Exact Mass614.11
IUPAC Namedimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide
SMILESCCCCCCCCOc1cc[c-]c(-c2[c-]ccc(OCCCCCCCC)c2)c1.[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C28H40O2.2BrH.2Mg/c1-3-5-7-9-11-13-21-29-27-19-15-17-25(23-27)26-18-16-20-28(24-26)30-22-14-12-10-8-6-4-2;;;;/h15-16,19-20,23-24H,3-14,21-22H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2
InChIKeyYXPOASQDUHGELH-UHFFFAOYSA-L
XLogP1.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.04
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
bromozinc(1+);1-methyl-3-propoxybenzene-6-ide
CID 133144688
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
1-(3-henicosoxyphenyl)ethanone
CID 23127401
4-hexoxybenzene-1,2-diol
CID 23459322
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
1-methyl-3-pentadecoxybenzene
CID 154641822
4-heptoxybenzene-1,2-diamine
CID 54795786
1-hexadecoxy-3-methylbenzene
CID 154641790

Frequently Asked Questions

What is the IUPAC name of dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide?
The IUPAC name of dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide (CID 59738946) is dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide.
What is the SMILES notation for dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide?
The canonical SMILES for dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide is CCCCCCCCOc1cc[c-]c(-c2[c-]ccc(OCCCCCCCC)c2)c1.[Br-].[Br-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide?
The InChIKey is YXPOASQDUHGELH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H40O2.2BrH.2Mg/c1-3-5-7-9-11-13-21-29-27-19-15-17-25(23-27)26-18-16-20-28(24-26)30-22-14-12-10-8-6-4-2;;;;/h15-16,19-20,23-24H,3-14,21-22H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2.
What are the key properties of dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide?
dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide has a molecular weight of 617.04 g/mol, XLogP of 1.68, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;1-octoxy-3-(3-octoxybenzene-6-id-1-yl)benzene-4-ide;dibromide is sourced from PubChem (CID 59738946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).