magnesium;ethylbenzene;ethyne;heptane;bromide

C17H27BrMg — CID 159805731

IUPACmagnesium;ethylbenzene;ethyne;heptane;bromide
SMILESCCCCCCC.CCc1ccccc1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C8H10.C7H16.C2H.BrH.Mg/c1-2-8-6-4-3-5-7-8;1-3-5-7-6-4-2;1-2;;/h3-7H,2H2,1H3;3-7H2,1-2H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyNSLWWAVTFBWAKQ-UHFFFAOYSA-M
MW335.61 g/mol
LogP2.05
Rot. Bonds5

About magnesium;ethylbenzene;ethyne;heptane;bromide

magnesium;ethylbenzene;ethyne;heptane;bromide (PubChem CID 159805731) has the molecular formula C17H27BrMg and a molecular weight of 335.61 g/mol. Its IUPAC name is magnesium;ethylbenzene;ethyne;heptane;bromide.

Molecular Properties

Compound Namemagnesium;ethylbenzene;ethyne;heptane;bromide
PubChem CID159805731
Molecular FormulaC17H27BrMg
Molecular Weight335.61 g/mol
Exact Mass334.11
IUPAC Namemagnesium;ethylbenzene;ethyne;heptane;bromide
SMILESCCCCCCC.CCc1ccccc1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C8H10.C7H16.C2H.BrH.Mg/c1-2-8-6-4-3-5-7-8;1-3-5-7-6-4-2;1-2;;/h3-7H,2H2,1H3;3-7H2,1-2H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyNSLWWAVTFBWAKQ-UHFFFAOYSA-M
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.61
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hexakis(decane);ethylbenzene
CID 173398562
2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
CID 145403273
1,4-diethylbenzene;heptane
CID 175370860
ethylcyclodecapentaene
CID 90861705
magnesium;ethane;heptylbenzene;bromide
CID 175337230
acetylene;ethylbenzene;propane
CID 143490350
carbon monoxide;ethylbenzene
CID 158511344
ethane;ethylbenzene
CID 90887003
sulfanium ethylbenzene
CID 22726309
ethylbenzene;molybdenum
CID 161189179
pentanonacontylbenzene
CID 165359347
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of magnesium;ethylbenzene;ethyne;heptane;bromide?
The IUPAC name of magnesium;ethylbenzene;ethyne;heptane;bromide (CID 159805731) is magnesium;ethylbenzene;ethyne;heptane;bromide.
What is the SMILES notation for magnesium;ethylbenzene;ethyne;heptane;bromide?
The canonical SMILES for magnesium;ethylbenzene;ethyne;heptane;bromide is CCCCCCC.CCc1ccccc1.[Br-].[C-]#C.[Mg+2].
What is the InChIKey of magnesium;ethylbenzene;ethyne;heptane;bromide?
The InChIKey is NSLWWAVTFBWAKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10.C7H16.C2H.BrH.Mg/c1-2-8-6-4-3-5-7-8;1-3-5-7-6-4-2;1-2;;/h3-7H,2H2,1H3;3-7H2,1-2H3;1H;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;ethylbenzene;ethyne;heptane;bromide?
magnesium;ethylbenzene;ethyne;heptane;bromide has a molecular weight of 335.61 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethylbenzene;ethyne;heptane;bromide is sourced from PubChem (CID 159805731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).