magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide

C34H33BrMgO4 — CID 159484053

IUPACmagnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide
SMILESC#CCOCC#C.C#CCOCC#CC(O)C#CCc1ccccc1.O=CC#CCc1ccccc1.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C16H14O2.C10H8O.C6H6O.C2H5.BrH.Mg/c1-2-13-18-14-7-12-16(17)11-6-10-15-8-4-3-5-9-15;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-6-4-2;1-2;;/h1,3-5,8-9,16-17H,10,13-14H2;1-3,6-7,9H,8H2;1-2H,5-6H2;1H2,2H3;1H;/q;;;-1;;+2/p-1
InChIKeyRZMRGSLMMKELHU-UHFFFAOYSA-M
MW609.84 g/mol
LogP0.41
Rot. Bonds6

About magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide

magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide (PubChem CID 159484053) has the molecular formula C34H33BrMgO4 and a molecular weight of 609.84 g/mol. Its IUPAC name is magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide.

Molecular Properties

Compound Namemagnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide
PubChem CID159484053
Molecular FormulaC34H33BrMgO4
Molecular Weight609.84 g/mol
Exact Mass608.14
IUPAC Namemagnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide
SMILESC#CCOCC#C.C#CCOCC#CC(O)C#CCc1ccccc1.O=CC#CCc1ccccc1.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C16H14O2.C10H8O.C6H6O.C2H5.BrH.Mg/c1-2-13-18-14-7-12-16(17)11-6-10-15-8-4-3-5-9-15;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-6-4-2;1-2;;/h1,3-5,8-9,16-17H,10,13-14H2;1-3,6-7,9H,8H2;1-2H,5-6H2;1H2,2H3;1H;/q;;;-1;;+2/p-1
InChIKeyRZMRGSLMMKELHU-UHFFFAOYSA-M
XLogP0.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.84
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide?
The IUPAC name of magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide (CID 159484053) is magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide.
What is the SMILES notation for magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide?
The canonical SMILES for magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide is C#CCOCC#C.C#CCOCC#CC(O)C#CCc1ccccc1.O=CC#CCc1ccccc1.[Br-].[CH2-]C.[Mg+2].
What is the InChIKey of magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide?
The InChIKey is RZMRGSLMMKELHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O2.C10H8O.C6H6O.C2H5.BrH.Mg/c1-2-13-18-14-7-12-16(17)11-6-10-15-8-4-3-5-9-15;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-6-4-2;1-2;;/h1,3-5,8-9,16-17H,10,13-14H2;1-3,6-7,9H,8H2;1-2H,5-6H2;1H2,2H3;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide?
magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide has a molecular weight of 609.84 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide is sourced from PubChem (CID 159484053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).