disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate

C15H17BrN2Na2O5 — CID 91618133

IUPACdisodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate
SMILESCc1cc(C)c(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c(C)c1Br.[Na+].[Na+]
InChIInChI=1S/C15H19BrN2O5.2Na/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyROCOXIOYJYYJEH-UHFFFAOYSA-L
MW431.19 g/mol
LogP-6.88
Rot. Bonds7

About disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate

disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate (PubChem CID 91618133) has the molecular formula C15H17BrN2Na2O5 and a molecular weight of 431.19 g/mol. Its IUPAC name is disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Namedisodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate
PubChem CID91618133
Molecular FormulaC15H17BrN2Na2O5
Molecular Weight431.19 g/mol
Exact Mass430.01
IUPAC Namedisodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate
SMILESCc1cc(C)c(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c(C)c1Br.[Na+].[Na+]
InChIInChI=1S/C15H19BrN2O5.2Na/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyROCOXIOYJYYJEH-UHFFFAOYSA-L
XLogP-6.88
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 5-6.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate with MolForge

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Related Compounds

(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide
CID 97357261
N-(4-tert-butyl-2,6-dimethylphenyl)-2-(diethylamino)acetamide
CID 660469
2-[ethyl-[2-(3-hydroxy-2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-hydroxy-2,6-dimethylphenyl)acetamide
CID 170903365
2-(dibutylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 3026196
2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 138400573
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012552
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
disodium;2-[carboxylatomethyl(hydroxymethyl)amino]acetate
CID 15217912
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
N-(3-bromo-4-methoxy-2,6-dimethylphenyl)acetamide
CID 155615406

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate?
The IUPAC name of disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate (CID 91618133) is disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate?
The canonical SMILES for disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate is Cc1cc(C)c(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c(C)c1Br.[Na+].[Na+].
What is the InChIKey of disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate?
The InChIKey is ROCOXIOYJYYJEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19BrN2O5.2Na/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate?
disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate has a molecular weight of 431.19 g/mol, XLogP of -6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 91618133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).