1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Base Information

• Chemical Name: 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
• CAS No.: 13798-16-8
• Molecular Formula: C24H26N2O16S
• Molecular Weight: 630.532
• Mol file: 13798-16-8.mol

Synonyms:

Chemical Property of 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Chemical Property:

• PSA: 301.13000
• LogP: -0.72990
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 630.10030392
• Heavy Atom Count: 43
• Complexity: 1300

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
• Isomeric SMILES: C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

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