dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate

C13H11K2N3O4 — CID 20818431

IUPACdipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2cnc[nH]2)cc1.[K+].[K+]
InChIInChI=1S/C13H13N3O4.2K/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11;;/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyGHBMLZVCQFPRQF-UHFFFAOYSA-L
MW351.44 g/mol
LogP-7.61
Rot. Bonds6

About dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate

dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate (PubChem CID 20818431) has the molecular formula C13H11K2N3O4 and a molecular weight of 351.44 g/mol. Its IUPAC name is dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate.

Molecular Properties

Compound Namedipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate
PubChem CID20818431
Molecular FormulaC13H11K2N3O4
Molecular Weight351.44 g/mol
Exact Mass351.00
IUPAC Namedipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2cnc[nH]2)cc1.[K+].[K+]
InChIInChI=1S/C13H13N3O4.2K/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11;;/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyGHBMLZVCQFPRQF-UHFFFAOYSA-L
XLogP-7.61
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 5-7.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate?
The IUPAC name of dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate (CID 20818431) is dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate.
What is the SMILES notation for dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate?
The canonical SMILES for dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate is O=C([O-])CN(CC(=O)[O-])c1ccc(-c2cnc[nH]2)cc1.[K+].[K+].
What is the InChIKey of dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate?
The InChIKey is GHBMLZVCQFPRQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13N3O4.2K/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11;;/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate?
dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate has a molecular weight of 351.44 g/mol, XLogP of -7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate is sourced from PubChem (CID 20818431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).