sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C37H35N2NaO8S2 — CID 88607230

IUPACsodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C37H36N2O8S2.Na/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);/q;+1/p-1
InChIKeyMDBAEQGNAMHPTI-UHFFFAOYSA-M
MW722.82 g/mol
LogP3.46
Rot. Bonds13

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

sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 88607230) has the molecular formula C37H35N2NaO8S2 and a molecular weight of 722.82 g/mol. Its IUPAC name is sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID88607230
Molecular FormulaC37H35N2NaO8S2
Molecular Weight722.82 g/mol
Exact Mass722.17
IUPAC Namesodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C37H36N2O8S2.Na/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);/q;+1/p-1
InChIKeyMDBAEQGNAMHPTI-UHFFFAOYSA-M
XLogP3.46
TPSA143.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.82
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 88607230) is sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is MDBAEQGNAMHPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H36N2O8S2.Na/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);/q;+1/p-1.
What are the key properties of sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 722.82 g/mol, XLogP of 3.46, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 88607230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).