trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate

C30H18N3Na3O9 — CID 144812184

IUPACtrisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C30H21N3O9.3Na/c34-25(31-22-7-1-16(2-8-22)28(37)38)19-13-20(26(35)32-23-9-3-17(4-10-23)29(39)40)15-21(14-19)27(36)33-24-11-5-18(6-12-24)30(41)42;;;/h1-15H,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42);;;/q;3*+1/p-3
InChIKeyYCXRYSSTXSGDKC-UHFFFAOYSA-K
MW633.46 g/mol
LogP-8.45
Rot. Bonds9

About trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate

trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate (PubChem CID 144812184) has the molecular formula C30H18N3Na3O9 and a molecular weight of 633.46 g/mol. Its IUPAC name is trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nametrisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
PubChem CID144812184
Molecular FormulaC30H18N3Na3O9
Molecular Weight633.46 g/mol
Exact Mass633.07
IUPAC Nametrisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C30H21N3O9.3Na/c34-25(31-22-7-1-16(2-8-22)28(37)38)19-13-20(26(35)32-23-9-3-17(4-10-23)29(39)40)15-21(14-19)27(36)33-24-11-5-18(6-12-24)30(41)42;;;/h1-15H,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42);;;/q;3*+1/p-3
InChIKeyYCXRYSSTXSGDKC-UHFFFAOYSA-K
XLogP-8.45
TPSA207.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.46
LogP ≤ 5-8.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3,5-dimethoxybenzoyl)amino]benzoate
CID 3699347
4-(phenylcarbamoyl)benzoate
CID 158012761
potassium 4-[(4-bromobenzoyl)amino]benzoate
CID 144812194
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
4-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoate
CID 7412426
sodium 4-(ethanethioylamino)benzoate
CID 22955653
4-[(4-phenoxybenzoyl)amino]benzoate
CID 6953062
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549
azanium;sodium;terephthalate
CID 18352242

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate?
The IUPAC name of trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate (CID 144812184) is trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate?
The InChIKey is YCXRYSSTXSGDKC-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H21N3O9.3Na/c34-25(31-22-7-1-16(2-8-22)28(37)38)19-13-20(26(35)32-23-9-3-17(4-10-23)29(39)40)15-21(14-19)27(36)33-24-11-5-18(6-12-24)30(41)42;;;/h1-15H,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate?
trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate has a molecular weight of 633.46 g/mol, XLogP of -8.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 144812184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).