magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride

C4H9ClMg — CID 58532645

IUPACmagnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])[CH2-].[Cl-].[Mg+2]
InChIInChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q-1;;+2/p-1/i2D3,3D2,4D2;;
InChIKeyQUXHCILOWRXCEO-VWJLZFRISA-M
MW123.92 g/mol
LogP-1.76
Rot. Bonds2

About magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride

magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride (PubChem CID 58532645) has the molecular formula C4H9ClMg and a molecular weight of 123.92 g/mol. Its IUPAC name is magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride.

Molecular Properties

Compound Namemagnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride
PubChem CID58532645
Molecular FormulaC4H9ClMg
Molecular Weight123.92 g/mol
Exact Mass123.07
IUPAC Namemagnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])[CH2-].[Cl-].[Mg+2]
InChIInChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q-1;;+2/p-1/i2D3,3D2,4D2;;
InChIKeyQUXHCILOWRXCEO-VWJLZFRISA-M
XLogP-1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.92
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
1,1,2,2,3,3,3-heptadeuteriopropan-1-amine;hydrochloride
CID 90472115
tris(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannanylium
CID 171703377
magnesium;butane;chloride
CID 6101660
dichloro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)stannane
CID 169439079
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
CID 524592
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
CID 172990096
CID 131878087
CID 131878087
1-bromo-1,1,2,3,3,3-hexadeuteriopropane
CID 23264209
magnesium;iron(3+);pentachloride
CID 173166466
2-amino-4,4,5,5,5-pentadeuteriopentanoic acid
CID 171036198
sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
CID 90472108

Frequently Asked Questions

What is the IUPAC name of magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride?
The IUPAC name of magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride (CID 58532645) is magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride.
What is the SMILES notation for magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride?
The canonical SMILES for magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])[CH2-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride?
The InChIKey is QUXHCILOWRXCEO-VWJLZFRISA-M. The full InChI is InChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q-1;;+2/p-1/i2D3,3D2,4D2;;.
What are the key properties of magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride?
magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride has a molecular weight of 123.92 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,1,1,2,2,3,3-heptadeuteriobutane;chloride is sourced from PubChem (CID 58532645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).