4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

C88H91Br2N6O14S4+3 — CID 54110849

About 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (PubChem CID 54110849) has the molecular formula C88H91Br2N6O14S4+3 and a molecular weight of 1744.80 g/mol. Its IUPAC name is 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
• PubChem CID: 54110849
• Molecular Formula: C88H91Br2N6O14S4+3
• Molecular Weight: 1744.80 g/mol
• Exact Mass: 1741.38
• IUPAC Name: 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
• SMILES: CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.CCC(=Cc1oc2ccc(Br)cc2[n+]1C)C=C1Oc2ccc(Br)cc2N1CCCCS(=O)(=O)O.CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
• InChI: InChI=1S/C33H32N2O5S.C31H32N2O4S2.C24H24Br2N2O5S/c1-4-23(18-31-34(5-2)28-20-25-11-6-7-12-26(25)21-30(28)40-31)19-32-35(17-16-22(3)41(36,37)38)33-27-13-9-8-10-24(27)14-15-29(33)39-32;1-5-23(19-31-32(6-2)27-16-21(3)22(4)17-29(27)38-31)18-30-33(14-15-39(34,35)36)26-20-25(12-13-28(26)37-30)24-10-8-7-9-11-24;1-3-16(12-23-27(2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-4-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-15,18-22H,4-5,16-17H2,1-3H3;7-13,16-20H,5-6,14-15H2,1-4H3;6-9,12-15H,3-5,10-11H2,1-2H3/p+3
• InChIKey: XSLCVUCBSDFLRZ-UHFFFAOYSA-Q
• XLogP: 20.15
• TPSA: 238.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.80
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The IUPAC name of 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (CID 54110849) is 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.

What is the SMILES notation for 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The canonical SMILES for 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.CCC(=Cc1oc2ccc(Br)cc2[n+]1C)C=C1Oc2ccc(Br)cc2N1CCCCS(=O)(=O)O.CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.

What is the InChIKey of 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The InChIKey is XSLCVUCBSDFLRZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C33H32N2O5S.C31H32N2O4S2.C24H24Br2N2O5S/c1-4-23(18-31-34(5-2)28-20-25-11-6-7-12-26(25)21-30(28)40-31)19-32-35(17-16-22(3)41(36,37)38)33-27-13-9-8-10-24(27)14-15-29(33)39-32;1-5-23(19-31-32(6-2)27-16-21(3)22(4)17-29(27)38-31)18-30-33(14-15-39(34,35)36)26-20-25(12-13-28(26)37-30)24-10-8-7-9-11-24;1-3-16(12-23-27(2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-4-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-15,18-22H,4-5,16-17H2,1-3H3;7-13,16-20H,5-6,14-15H2,1-4H3;6-9,12-15H,3-5,10-11H2,1-2H3/p+3.

What are the key properties of 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?

4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid has a molecular weight of 1744.80 g/mol, XLogP of 20.15, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 54110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).