3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C32H34N2O8S2 — CID 5486346

IUPAC3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(C)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C32H34N2O8S2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40)
InChIKeyNFYQVUOVNAWSLM-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.44
Rot. Bonds12

About 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 5486346) has the molecular formula C32H34N2O8S2 and a molecular weight of 638.76 g/mol. Its IUPAC name is 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID5486346
Molecular FormulaC32H34N2O8S2
Molecular Weight638.76 g/mol
Exact Mass638.18
IUPAC Name3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(C)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C32H34N2O8S2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40)
InChIKeyNFYQVUOVNAWSLM-UHFFFAOYSA-N
XLogP5.44
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 5486346) is 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(/C=C1\Oc2ccc(C)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is NFYQVUOVNAWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8S2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40).
What are the key properties of 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 638.76 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 5486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).