sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate

C39H39N2NaO8S2 — CID 5489975

IUPACsodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H40N2O8S2.Na/c1-4-29(23-38-40(21-19-27(2)50(42,43)44)34-25-32(15-17-36(34)48-38)30-11-7-5-8-12-30)24-39-41(22-20-28(3)51(45,46)47)35-26-33(16-18-37(35)49-39)31-13-9-6-10-14-31;/h5-18,23-28H,4,19-22H2,1-3H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKeyXSWYJIQMCQNVJY-UHFFFAOYSA-M
MW750.87 g/mol
LogP4.24
Rot. Bonds13

About sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate

sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate (PubChem CID 5489975) has the molecular formula C39H39N2NaO8S2 and a molecular weight of 750.87 g/mol. Its IUPAC name is sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate
PubChem CID5489975
Molecular FormulaC39H39N2NaO8S2
Molecular Weight750.87 g/mol
Exact Mass750.20
IUPAC Namesodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H40N2O8S2.Na/c1-4-29(23-38-40(21-19-27(2)50(42,43)44)34-25-32(15-17-36(34)48-38)30-11-7-5-8-12-30)24-39-41(22-20-28(3)51(45,46)47)35-26-33(16-18-37(35)49-39)31-13-9-6-10-14-31;/h5-18,23-28H,4,19-22H2,1-3H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKeyXSWYJIQMCQNVJY-UHFFFAOYSA-M
XLogP4.24
TPSA143.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.87
LogP ≤ 54.24
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 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The IUPAC name of sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate (CID 5489975) is sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate.
What is the SMILES notation for sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The canonical SMILES for sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The InChIKey is XSWYJIQMCQNVJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H40N2O8S2.Na/c1-4-29(23-38-40(21-19-27(2)50(42,43)44)34-25-32(15-17-36(34)48-38)30-11-7-5-8-12-30)24-39-41(22-20-28(3)51(45,46)47)35-26-33(16-18-37(35)49-39)31-13-9-6-10-14-31;/h5-18,23-28H,4,19-22H2,1-3H3,(H-,42,43,44,45,46,47);/q;+1/p-1.
What are the key properties of sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate?
sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate has a molecular weight of 750.87 g/mol, XLogP of 4.24, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 5489975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).