CID 66765974

C19H23MgNO6 — CID 66765974

IUPAC—
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-].[Mg]
InChIInChI=1S/C12H17NO3.C7H6O3.Mg/c1-13(2,3)8-9-16-12(15)10-6-4-5-7-11(10)14;8-6-4-2-1-3-5(6)7(9)10;/h4-7H,8-9H2,1-3H3;1-4,8H,(H,9,10);
InChIKeyANSAYJKKNFMAJC-UHFFFAOYSA-N
MW385.70 g/mol
LogP1.33
Rot. Bonds5

About CID 66765974

CID 66765974 (PubChem CID 66765974) has the molecular formula C19H23MgNO6 and a molecular weight of 385.70 g/mol.

Molecular Properties

Compound NameCID 66765974
PubChem CID66765974
Molecular FormulaC19H23MgNO6
Molecular Weight385.70 g/mol
Exact Mass385.14
IUPAC Name—
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-].[Mg]
InChIInChI=1S/C12H17NO3.C7H6O3.Mg/c1-13(2,3)8-9-16-12(15)10-6-4-5-7-11(10)14;8-6-4-2-1-3-5(6)7(9)10;/h4-7H,8-9H2,1-3H3;1-4,8H,(H,9,10);
InChIKeyANSAYJKKNFMAJC-UHFFFAOYSA-N
XLogP1.33
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.70
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66765974?
The IUPAC name of CID 66765974 (CID 66765974) is not available.
What is the SMILES notation for CID 66765974?
The canonical SMILES for CID 66765974 is C[N+](C)(C)CCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-].[Mg].
What is the InChIKey of CID 66765974?
The InChIKey is ANSAYJKKNFMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C7H6O3.Mg/c1-13(2,3)8-9-16-12(15)10-6-4-5-7-11(10)14;8-6-4-2-1-3-5(6)7(9)10;/h4-7H,8-9H2,1-3H3;1-4,8H,(H,9,10);.
What are the key properties of CID 66765974?
CID 66765974 has a molecular weight of 385.70 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66765974 is sourced from PubChem (CID 66765974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).