2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid

C22H22N2O14S2 — CID 19067435

IUPAC2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H22N2O14S2/c25-19(26)9-23(10-20(27)28)15-5-3-13(17(7-15)39(33,34)35)1-2-14-4-6-16(8-18(14)40(36,37)38)24(11-21(29)30)12-22(31)32/h1-8H,9-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)/b2-1+
InChIKeyZMZINVWFOGDBHB-OWOJBTEDSA-N
MW602.55 g/mol
LogP0.30
Rot. Bonds14

About 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid

2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid (PubChem CID 19067435) has the molecular formula C22H22N2O14S2 and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid
PubChem CID19067435
Molecular FormulaC22H22N2O14S2
Molecular Weight602.55 g/mol
Exact Mass602.05
IUPAC Name2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H22N2O14S2/c25-19(26)9-23(10-20(27)28)15-5-3-13(17(7-15)39(33,34)35)1-2-14-4-6-16(8-18(14)40(36,37)38)24(11-21(29)30)12-22(31)32/h1-8H,9-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)/b2-1+
InChIKeyZMZINVWFOGDBHB-OWOJBTEDSA-N
XLogP0.30
TPSA264.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid?
The IUPAC name of 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid (CID 19067435) is 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid?
The InChIKey is ZMZINVWFOGDBHB-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H22N2O14S2/c25-19(26)9-23(10-20(27)28)15-5-3-13(17(7-15)39(33,34)35)1-2-14-4-6-16(8-18(14)40(36,37)38)24(11-21(29)30)12-22(31)32/h1-8H,9-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)/b2-1+.
What are the key properties of 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid?
2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid has a molecular weight of 602.55 g/mol, XLogP of 0.30, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid is sourced from PubChem (CID 19067435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).