3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid

C24H18N6O18S3 — CID 136708887

IUPAC3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(N=c2[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]2)c1O
InChIInChI=1S/C24H18N6O18S3/c31-16-10(19(34)35)1-7(49(40,41)42)4-13(16)25-22-28-23(26-14-5-8(50(43,44)45)2-11(17(14)32)20(36)37)30-24(29-22)27-15-6-9(51(46,47)48)3-12(18(15)33)21(38)39/h1-6,31-33H,(H,34,35)(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,25,26,27,28,29,30)
InChIKeyYLSMKTQVBIUBLQ-UHFFFAOYSA-N
MW774.63 g/mol
LogP-0.68
Rot. Bonds9

About 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid

3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid (PubChem CID 136708887) has the molecular formula C24H18N6O18S3 and a molecular weight of 774.63 g/mol. Its IUPAC name is 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid.

Molecular Properties

Compound Name3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
PubChem CID136708887
Molecular FormulaC24H18N6O18S3
Molecular Weight774.63 g/mol
Exact Mass773.98
IUPAC Name3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(N=c2[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]2)c1O
InChIInChI=1S/C24H18N6O18S3/c31-16-10(19(34)35)1-7(49(40,41)42)4-13(16)25-22-28-23(26-14-5-8(50(43,44)45)2-11(17(14)32)20(36)37)30-24(29-22)27-15-6-9(51(46,47)48)3-12(18(15)33)21(38)39/h1-6,31-33H,(H,34,35)(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,25,26,27,28,29,30)
InChIKeyYLSMKTQVBIUBLQ-UHFFFAOYSA-N
XLogP-0.68
TPSA420.15 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.63
LogP ≤ 5-0.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic 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

2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
CID 136670891
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
CID 136784489
5-amino-2-hydroxy-3-sulfobenzoic acid;azane
CID 88831119
2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
CID 175871554
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid?
The IUPAC name of 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid (CID 136708887) is 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid.
What is the SMILES notation for 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid?
The canonical SMILES for 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)cc(N=c2[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]c(=Nc3cc(S(=O)(=O)O)cc(C(=O)O)c3O)[nH]2)c1O.
What is the InChIKey of 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid?
The InChIKey is YLSMKTQVBIUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O18S3/c31-16-10(19(34)35)1-7(49(40,41)42)4-13(16)25-22-28-23(26-14-5-8(50(43,44)45)2-11(17(14)32)20(36)37)30-24(29-22)27-15-6-9(51(46,47)48)3-12(18(15)33)21(38)39/h1-6,31-33H,(H,34,35)(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,25,26,27,28,29,30).
What are the key properties of 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid?
3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid has a molecular weight of 774.63 g/mol, XLogP of -0.68, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid is sourced from PubChem (CID 136708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).