trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate

C28H17N4Na3O8S — CID 159882688

IUPACtrisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C=C1\Oc2ccc(C(=O)[O-])cc2N1CCCS(=O)(=O)[O-])\c1ccc(C(=O)[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H20N4O8S.3Na/c1-31-22(17-30)26(18-7-9-19(10-8-18)27(33)34)21(16-29)5-2-3-6-25-32(13-4-14-41(37,38)39)23-15-20(28(35)36)11-12-24(23)40-25;;;/h2-3,5-12,15H,4,13-14H2,(H,33,34)(H,35,36)(H,37,38,39);;;/q;3*+1/p-3/b3-2+,21-5+,25-6-,26-22+;;;
InChIKeyTVVNJWMPHOEOGS-YYMHRNLSSA-K
MW638.50 g/mol
LogP-7.74
Rot. Bonds10

About trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate

trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 159882688) has the molecular formula C28H17N4Na3O8S and a molecular weight of 638.50 g/mol. Its IUPAC name is trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nametrisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate
PubChem CID159882688
Molecular FormulaC28H17N4Na3O8S
Molecular Weight638.50 g/mol
Exact Mass638.05
IUPAC Nametrisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C=C1\Oc2ccc(C(=O)[O-])cc2N1CCCS(=O)(=O)[O-])\c1ccc(C(=O)[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H20N4O8S.3Na/c1-31-22(17-30)26(18-7-9-19(10-8-18)27(33)34)21(16-29)5-2-3-6-25-32(13-4-14-41(37,38)39)23-15-20(28(35)36)11-12-24(23)40-25;;;/h2-3,5-12,15H,4,13-14H2,(H,33,34)(H,35,36)(H,37,38,39);;;/q;3*+1/p-3/b3-2+,21-5+,25-6-,26-22+;;;
InChIKeyTVVNJWMPHOEOGS-YYMHRNLSSA-K
XLogP-7.74
TPSA201.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.50
LogP ≤ 5-7.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate (CID 159882688) is trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate is [C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C=C1\Oc2ccc(C(=O)[O-])cc2N1CCCS(=O)(=O)[O-])\c1ccc(C(=O)[O-])cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is TVVNJWMPHOEOGS-YYMHRNLSSA-K. The full InChI is InChI=1S/C28H20N4O8S.3Na/c1-31-22(17-30)26(18-7-9-19(10-8-18)27(33)34)21(16-29)5-2-3-6-25-32(13-4-14-41(37,38)39)23-15-20(28(35)36)11-12-24(23)40-25;;;/h2-3,5-12,15H,4,13-14H2,(H,33,34)(H,35,36)(H,37,38,39);;;/q;3*+1/p-3/b3-2+,21-5+,25-6-,26-22+;;;.
What are the key properties of trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate?
trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 638.50 g/mol, XLogP of -7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2Z)-2-[(2E,4Z,6E)-6-(4-carboxylatophenyl)-5,7-dicyano-7-isocyanohepta-2,4,6-trienylidene]-3-(3-sulfonatopropyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 159882688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).