magnesium;1-[2-(phenoxy)ethyl]azepane;bromide

C14H20BrMgNO — CID 87785174

IUPACmagnesium;1-[2-(phenoxy)ethyl]azepane;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C14H20NO.BrH.Mg/c1-2-7-11-15(10-6-1)12-13-16-14-8-4-3-5-9-14;;/h4-5,8-9H,1-2,6-7,10-13H2;1H;/q-1;;+2/p-1
InChIKeyURLDTUODJDGODW-UHFFFAOYSA-M
MW322.53 g/mol
LogP-0.64
Rot. Bonds4

About magnesium;1-[2-(phenoxy)ethyl]azepane;bromide

magnesium;1-[2-(phenoxy)ethyl]azepane;bromide (PubChem CID 87785174) has the molecular formula C14H20BrMgNO and a molecular weight of 322.53 g/mol. Its IUPAC name is magnesium;1-[2-(phenoxy)ethyl]azepane;bromide.

Molecular Properties

Compound Namemagnesium;1-[2-(phenoxy)ethyl]azepane;bromide
PubChem CID87785174
Molecular FormulaC14H20BrMgNO
Molecular Weight322.53 g/mol
Exact Mass321.06
IUPAC Namemagnesium;1-[2-(phenoxy)ethyl]azepane;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C14H20NO.BrH.Mg/c1-2-7-11-15(10-6-1)12-13-16-14-8-4-3-5-9-14;;/h4-5,8-9H,1-2,6-7,10-13H2;1H;/q-1;;+2/p-1
InChIKeyURLDTUODJDGODW-UHFFFAOYSA-M
XLogP-0.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-[2-(phenoxy)ethyl]azepane;bromide?
The IUPAC name of magnesium;1-[2-(phenoxy)ethyl]azepane;bromide (CID 87785174) is magnesium;1-[2-(phenoxy)ethyl]azepane;bromide.
What is the SMILES notation for magnesium;1-[2-(phenoxy)ethyl]azepane;bromide?
The canonical SMILES for magnesium;1-[2-(phenoxy)ethyl]azepane;bromide is [Br-].[Mg+2].[c-]1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of magnesium;1-[2-(phenoxy)ethyl]azepane;bromide?
The InChIKey is URLDTUODJDGODW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO.BrH.Mg/c1-2-7-11-15(10-6-1)12-13-16-14-8-4-3-5-9-14;;/h4-5,8-9H,1-2,6-7,10-13H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1-[2-(phenoxy)ethyl]azepane;bromide?
magnesium;1-[2-(phenoxy)ethyl]azepane;bromide has a molecular weight of 322.53 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[2-(phenoxy)ethyl]azepane;bromide is sourced from PubChem (CID 87785174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).