2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid

C48H66N6O6 — CID 150193409

IUPAC2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)Cc1ccc(Nc2nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)n2)c(C(=O)O)c1
InChIInChI=1S/C48H66N6O6/c1-7-13-16-31(10-4)25-34-19-22-40(37(28-34)43(55)56)49-46-52-47(50-41-23-20-35(29-38(41)44(57)58)26-32(11-5)17-14-8-2)54-48(53-46)51-42-24-21-36(30-39(42)45(59)60)27-33(12-6)18-15-9-3/h19-24,28-33H,7-18,25-27H2,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H3,49,50,51,52,53,54)
InChIKeyFNXRAGKUEVOIMF-UHFFFAOYSA-N
MW823.09 g/mol
LogP12.47
Rot. Bonds27

About 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid

2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid (PubChem CID 150193409) has the molecular formula C48H66N6O6 and a molecular weight of 823.09 g/mol. Its IUPAC name is 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid.

Molecular Properties

Compound Name2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid
PubChem CID150193409
Molecular FormulaC48H66N6O6
Molecular Weight823.09 g/mol
Exact Mass822.50
IUPAC Name2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)Cc1ccc(Nc2nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)n2)c(C(=O)O)c1
InChIInChI=1S/C48H66N6O6/c1-7-13-16-31(10-4)25-34-19-22-40(37(28-34)43(55)56)49-46-52-47(50-41-23-20-35(29-38(41)44(57)58)26-32(11-5)17-14-8-2)54-48(53-46)51-42-24-21-36(30-39(42)45(59)60)27-33(12-6)18-15-9-3/h19-24,28-33H,7-18,25-27H2,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H3,49,50,51,52,53,54)
InChIKeyFNXRAGKUEVOIMF-UHFFFAOYSA-N
XLogP12.47
TPSA186.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 512.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid 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

4-(2-ethyl-5-hydroxyhexyl)phthalic acid
CID 172846740
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
[4-(2-ethylheptyl)-2-fluorophenyl]boronic acid
CID 140945997
5-(3-benzylnonyl)-2-hydroxybenzoic acid
CID 67924694
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 59071758
4-(2-ethylhexylamino)-3-fluorobenzoic acid
CID 114004413
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid?
The IUPAC name of 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid (CID 150193409) is 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid.
What is the SMILES notation for 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid?
The canonical SMILES for 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid is CCCCC(CC)Cc1ccc(Nc2nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)nc(Nc3ccc(CC(CC)CCCC)cc3C(=O)O)n2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid?
The InChIKey is FNXRAGKUEVOIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O6/c1-7-13-16-31(10-4)25-34-19-22-40(37(28-34)43(55)56)49-46-52-47(50-41-23-20-35(29-38(41)44(57)58)26-32(11-5)17-14-8-2)54-48(53-46)51-42-24-21-36(30-39(42)45(59)60)27-33(12-6)18-15-9-3/h19-24,28-33H,7-18,25-27H2,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H3,49,50,51,52,53,54).
What are the key properties of 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid?
2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid has a molecular weight of 823.09 g/mol, XLogP of 12.47, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid is sourced from PubChem (CID 150193409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).