sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate

C11H13N2NaO2 — CID 23692154

IUPACsodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate
SMILESCN(C)/C=N/[C@@H](C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H14N2O2.Na/c1-13(2)8-12-10(11(14)15)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,14,15);/q;+1/p-1/b12-8+;/t10-;/m1./s1
InChIKeyIABVQMHDTPSBRO-JYNDJWFPSA-M
MW228.23 g/mol
LogP-2.93
Rot. Bonds4

About sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate

sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate (PubChem CID 23692154) has the molecular formula C11H13N2NaO2 and a molecular weight of 228.23 g/mol. Its IUPAC name is sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate.

Molecular Properties

Compound Namesodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate
PubChem CID23692154
Molecular FormulaC11H13N2NaO2
Molecular Weight228.23 g/mol
Exact Mass228.09
IUPAC Namesodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate
SMILESCN(C)/C=N/[C@@H](C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H14N2O2.Na/c1-13(2)8-12-10(11(14)15)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,14,15);/q;+1/p-1/b12-8+;/t10-;/m1./s1
InChIKeyIABVQMHDTPSBRO-JYNDJWFPSA-M
XLogP-2.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate?
The IUPAC name of sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate (CID 23692154) is sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate.
What is the SMILES notation for sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate?
The canonical SMILES for sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate is CN(C)/C=N/[C@@H](C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate?
The InChIKey is IABVQMHDTPSBRO-JYNDJWFPSA-M. The full InChI is InChI=1S/C11H14N2O2.Na/c1-13(2)8-12-10(11(14)15)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,14,15);/q;+1/p-1/b12-8+;/t10-;/m1./s1.
What are the key properties of sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate?
sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate has a molecular weight of 228.23 g/mol, XLogP of -2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate is sourced from PubChem (CID 23692154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).