trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate

C14H12NNa3O6 — CID 122189595

IUPACtrisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate
SMILESC=CCN(CC(=O)[O-])Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H15NO6.3Na/c1-2-5-15(8-12(16)17)7-9-3-4-10(13(18)19)11(6-9)14(20)21;;;/h2-4,6H,1,5,7-8H2,(H,16,17)(H,18,19)(H,20,21);;;/q;3*+1/p-3
InChIKeyPRCQHZDUKZPLAO-UHFFFAOYSA-K
MW359.22 g/mol
LogP-11.84
Rot. Bonds8

About trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate

trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate (PubChem CID 122189595) has the molecular formula C14H12NNa3O6 and a molecular weight of 359.22 g/mol. Its IUPAC name is trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate.

Molecular Properties

Compound Nametrisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate
PubChem CID122189595
Molecular FormulaC14H12NNa3O6
Molecular Weight359.22 g/mol
Exact Mass359.04
IUPAC Nametrisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate
SMILESC=CCN(CC(=O)[O-])Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H15NO6.3Na/c1-2-5-15(8-12(16)17)7-9-3-4-10(13(18)19)11(6-9)14(20)21;;;/h2-4,6H,1,5,7-8H2,(H,16,17)(H,18,19)(H,20,21);;;/q;3*+1/p-3
InChIKeyPRCQHZDUKZPLAO-UHFFFAOYSA-K
XLogP-11.84
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 5-11.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate
CID 122189611
trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
CID 134130725
tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
CID 134130839
trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate
CID 134131590
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
[4-[[bis(prop-2-enyl)amino]methyl]phenyl]methanol
CID 83794067
2-[(4-methoxyphenyl)methyl-prop-2-enylamino]-N-methyl-N-propan-2-ylacetamide
CID 87033932
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol
CID 89159576
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate?
The IUPAC name of trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate (CID 122189595) is trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate.
What is the SMILES notation for trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate?
The canonical SMILES for trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate is C=CCN(CC(=O)[O-])Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate?
The InChIKey is PRCQHZDUKZPLAO-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H15NO6.3Na/c1-2-5-15(8-12(16)17)7-9-3-4-10(13(18)19)11(6-9)14(20)21;;;/h2-4,6H,1,5,7-8H2,(H,16,17)(H,18,19)(H,20,21);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate?
trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate has a molecular weight of 359.22 g/mol, XLogP of -11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate is sourced from PubChem (CID 122189595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).