CID 131851310

C15H25MgNO11 — CID 131851310

IUPAC—
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Mg]
InChIInChI=1S/C9H17NO4.C6H8O7.Mg/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8H,5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/t8-;;/m1../s1
InChIKeyCSWMFRNKHXHQOP-YCBDHFTFSA-N
MW419.67 g/mol
LogP-2.87
Rot. Bonds10

About CID 131851310

CID 131851310 (PubChem CID 131851310) has the molecular formula C15H25MgNO11 and a molecular weight of 419.67 g/mol.

Molecular Properties

Compound NameCID 131851310
PubChem CID131851310
Molecular FormulaC15H25MgNO11
Molecular Weight419.67 g/mol
Exact Mass419.13
IUPAC Name—
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Mg]
InChIInChI=1S/C9H17NO4.C6H8O7.Mg/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8H,5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/t8-;;/m1../s1
InChIKeyCSWMFRNKHXHQOP-YCBDHFTFSA-N
XLogP-2.87
TPSA198.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride
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Frequently Asked Questions

What is the IUPAC name of CID 131851310?
The IUPAC name of CID 131851310 (CID 131851310) is not available.
What is the SMILES notation for CID 131851310?
The canonical SMILES for CID 131851310 is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Mg].
What is the InChIKey of CID 131851310?
The InChIKey is CSWMFRNKHXHQOP-YCBDHFTFSA-N. The full InChI is InChI=1S/C9H17NO4.C6H8O7.Mg/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8H,5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/t8-;;/m1../s1.
What are the key properties of CID 131851310?
CID 131851310 has a molecular weight of 419.67 g/mol, XLogP of -2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131851310 is sourced from PubChem (CID 131851310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).