2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium

C37H39NO11 — CID 139195666

IUPAC2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium
SMILESCc1ccc(OCC[NH+](CCOc2ccc(C)cc2)CCOc2ccc(C)cc2)cc1.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H33NO3.C10H6O8/c1-22-4-10-25(11-5-22)29-19-16-28(17-20-30-26-12-6-23(2)7-13-26)18-21-31-27-14-8-24(3)9-15-27;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4-15H,16-21H2,1-3H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLOWOIUQNXIJTIC-UHFFFAOYSA-N
MW673.71 g/mol
LogP3.18
Rot. Bonds16

About 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium

2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium (PubChem CID 139195666) has the molecular formula C37H39NO11 and a molecular weight of 673.71 g/mol. Its IUPAC name is 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Name2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium
PubChem CID139195666
Molecular FormulaC37H39NO11
Molecular Weight673.71 g/mol
Exact Mass673.25
IUPAC Name2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium
SMILESCc1ccc(OCC[NH+](CCOc2ccc(C)cc2)CCOc2ccc(C)cc2)cc1.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H33NO3.C10H6O8/c1-22-4-10-25(11-5-22)29-19-16-28(17-20-30-26-12-6-23(2)7-13-26)18-21-31-27-14-8-24(3)9-15-27;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4-15H,16-21H2,1-3H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLOWOIUQNXIJTIC-UHFFFAOYSA-N
XLogP3.18
TPSA184.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.71
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium 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

Cbobnea
CID 9957516
4'-(3-Cyclopropylaminopropoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphth-2-yl)biphenyl-4-carboxylic acid
CID 11167904
4''-(3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenethoxy)biphenyl-4-carboxylic acid
CID 52945653
3''-(2-(4-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)ethyl)biphenyl-4-carboxylic acid
CID 52948158
3''-((4-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)methyl)biphenyl-4-carboxylic acid
CID 52950126
4-[4-[2-[[1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
CID 44216066
3-Ethyl-4-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]benzoic acid
CID 44216068
4-[3-fluoro-4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-propylbenzoic acid
CID 9982028
3-ethyl-4-[3-fluoro-4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]benzoic acid
CID 10456578
3-ethyl-4-[3-fluoro-4-[2-[[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]benzoic acid
CID 68482772
4-[3-fluoro-4-[2-[[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-propylbenzoic acid
CID 68485156
3-Ethoxycarbonyl-5-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]benzoic acid
CID 69844866

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium?
The IUPAC name of 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium (CID 139195666) is 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium.
What is the SMILES notation for 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium?
The canonical SMILES for 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium is Cc1ccc(OCC[NH+](CCOc2ccc(C)cc2)CCOc2ccc(C)cc2)cc1.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium?
The InChIKey is LOWOIUQNXIJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3.C10H6O8/c1-22-4-10-25(11-5-22)29-19-16-28(17-20-30-26-12-6-23(2)7-13-26)18-21-31-27-14-8-24(3)9-15-27;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4-15H,16-21H2,1-3H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium?
2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium has a molecular weight of 673.71 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 139195666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).