1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum

C12H30N2O4Ta-4 — CID 157442584

IUPAC1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum
SMILESCC[O-].CC[O-].CC[O-].CN(C)C(C)([O-])N(C)C.[Ta]
InChIInChI=1S/C6H15N2O.3C2H5O.Ta/c1-6(9,7(2)3)8(4)5;3*1-2-3;/h1-5H3;3*2H2,1H3;/q4*-1;
InChIKeyVCBPAOGBYOZMRJ-UHFFFAOYSA-N
MW447.33 g/mol
LogP-2.76
Rot. Bonds2

About 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum

1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum (PubChem CID 157442584) has the molecular formula C12H30N2O4Ta-4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum.

Molecular Properties

Compound Name1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum
PubChem CID157442584
Molecular FormulaC12H30N2O4Ta-4
Molecular Weight447.33 g/mol
Exact Mass447.17
IUPAC Name1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum
SMILESCC[O-].CC[O-].CC[O-].CN(C)C(C)([O-])N(C)C.[Ta]
InChIInChI=1S/C6H15N2O.3C2H5O.Ta/c1-6(9,7(2)3)8(4)5;3*1-2-3;/h1-5H3;3*2H2,1H3;/q4*-1;
InChIKeyVCBPAOGBYOZMRJ-UHFFFAOYSA-N
XLogP-2.76
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 5-2.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum?
The IUPAC name of 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum (CID 157442584) is 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum.
What is the SMILES notation for 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum?
The canonical SMILES for 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum is CC[O-].CC[O-].CC[O-].CN(C)C(C)([O-])N(C)C.[Ta].
What is the InChIKey of 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum?
The InChIKey is VCBPAOGBYOZMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N2O.3C2H5O.Ta/c1-6(9,7(2)3)8(4)5;3*1-2-3;/h1-5H3;3*2H2,1H3;/q4*-1;.
What are the key properties of 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum?
1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum has a molecular weight of 447.33 g/mol, XLogP of -2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(dimethylamino)ethanolate;ethanolate;tantalum is sourced from PubChem (CID 157442584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).