tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate

C20H13Br2NNa4O8 — CID 134130839

IUPACtetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1c(Br)cc(C(=O)[O-])cc1Br.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H17Br2NO8.4Na/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31;;;;/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31);;;;/q;4*+1/p-4
InChIKeyWXSBUOYVRJINJM-UHFFFAOYSA-J
MW647.09 g/mol
LogP-13.54
Rot. Bonds10

About tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate

tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate (PubChem CID 134130839) has the molecular formula C20H13Br2NNa4O8 and a molecular weight of 647.09 g/mol. Its IUPAC name is tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate.

Molecular Properties

Compound Nametetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
PubChem CID134130839
Molecular FormulaC20H13Br2NNa4O8
Molecular Weight647.09 g/mol
Exact Mass644.86
IUPAC Nametetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1c(Br)cc(C(=O)[O-])cc1Br.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H17Br2NO8.4Na/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31;;;;/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31);;;;/q;4*+1/p-4
InChIKeyWXSBUOYVRJINJM-UHFFFAOYSA-J
XLogP-13.54
TPSA163.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.09
LogP ≤ 5-13.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate?
The IUPAC name of tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate (CID 134130839) is tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate.
What is the SMILES notation for tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate?
The canonical SMILES for tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate is O=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1c(Br)cc(C(=O)[O-])cc1Br.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate?
The InChIKey is WXSBUOYVRJINJM-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H17Br2NO8.4Na/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31;;;;/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate?
tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate has a molecular weight of 647.09 g/mol, XLogP of -13.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate is sourced from PubChem (CID 134130839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).