(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C63H64N4O9S5+2 — CID 126959877

IUPAC(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O.CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CC)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CC
InChIInChI=1S/C35H33N2O2.C28H30N2O7S5/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27;1-3-19(16-26-29(11-4-14-41(31,32)33)22-18-20(37-2)6-7-24(22)39-26)17-27-30(12-5-15-42(34,35)36)28-21-10-13-38-23(21)8-9-25(28)40-27/h7-24H,4-6H2,1-3H3;6-10,13,16-18H,3-5,11-12,14-15H2,1-2H3,(H-,31,32,33,34,35,36)/q+1;/p+1
InChIKeyHYUFKAYINFWDSS-UHFFFAOYSA-O
MW1181.56 g/mol
LogP14.84
Rot. Bonds19

About (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 126959877) has the molecular formula C63H64N4O9S5+2 and a molecular weight of 1181.56 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID126959877
Molecular FormulaC63H64N4O9S5+2
Molecular Weight1181.56 g/mol
Exact Mass1180.33
IUPAC Name(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O.CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CC)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CC
InChIInChI=1S/C35H33N2O2.C28H30N2O7S5/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27;1-3-19(16-26-29(11-4-14-41(31,32)33)22-18-20(37-2)6-7-24(22)39-26)17-27-30(12-5-15-42(34,35)36)28-21-10-13-38-23(21)8-9-25(28)40-27/h7-24H,4-6H2,1-3H3;6-10,13,16-18H,3-5,11-12,14-15H2,1-2H3,(H-,31,32,33,34,35,36)/q+1;/p+1
InChIKeyHYUFKAYINFWDSS-UHFFFAOYSA-O
XLogP14.84
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.56
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 126959877) is (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O.CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CC)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CC.
What is the InChIKey of (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is HYUFKAYINFWDSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H33N2O2.C28H30N2O7S5/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27;1-3-19(16-26-29(11-4-14-41(31,32)33)22-18-20(37-2)6-7-24(22)39-26)17-27-30(12-5-15-42(34,35)36)28-21-10-13-38-23(21)8-9-25(28)40-27/h7-24H,4-6H2,1-3H3;6-10,13,16-18H,3-5,11-12,14-15H2,1-2H3,(H-,31,32,33,34,35,36)/q+1;/p+1.
What are the key properties of (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
(2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 1181.56 g/mol, XLogP of 14.84, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 126959877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).