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

C18H13BrNNa3O6 — CID 122189611

IUPACtrisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate
SMILESO=C([O-])CN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H16BrNO6.3Na/c19-15-4-2-1-3-12(15)9-20(10-16(21)22)8-11-5-6-13(17(23)24)14(7-11)18(25)26;;;/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyXGGFQXNVCVBCCC-UHFFFAOYSA-K
MW488.18 g/mol
LogP-10.06
Rot. Bonds8

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

trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate (PubChem CID 122189611) has the molecular formula C18H13BrNNa3O6 and a molecular weight of 488.18 g/mol. Its IUPAC name is trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate.

Molecular Properties

Compound Nametrisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate
PubChem CID122189611
Molecular FormulaC18H13BrNNa3O6
Molecular Weight488.18 g/mol
Exact Mass486.96
IUPAC Nametrisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate
SMILESO=C([O-])CN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H16BrNO6.3Na/c19-15-4-2-1-3-12(15)9-20(10-16(21)22)8-11-5-6-13(17(23)24)14(7-11)18(25)26;;;/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyXGGFQXNVCVBCCC-UHFFFAOYSA-K
XLogP-10.06
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 5-10.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
CID 134130725
trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate
CID 122189595
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
disodium;4-phenylphthalate
CID 134868344
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
N-[(2-bromophenyl)methyl]-N-cyclopropylcarbamoyl chloride
CID 172520075
2-[(2-bromophenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 166268185
N-[(2-bromophenyl)methyl]-N-methyl-2-naphthalen-2-ylacetamide
CID 34866908
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
disodium;hydron;phthalate
CID 23089010
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate?
The IUPAC name of trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate (CID 122189611) is trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate.
What is the SMILES notation for trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate?
The canonical SMILES for trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate is O=C([O-])CN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate?
The InChIKey is XGGFQXNVCVBCCC-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H16BrNO6.3Na/c19-15-4-2-1-3-12(15)9-20(10-16(21)22)8-11-5-6-13(17(23)24)14(7-11)18(25)26;;;/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate?
trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate has a molecular weight of 488.18 g/mol, XLogP of -10.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate is sourced from PubChem (CID 122189611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).