4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate

C124H132Br2Cl2F4N10O27S7 — CID 91338907

About 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate

4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 91338907) has the molecular formula C124H132Br2Cl2F4N10O27S7 and a molecular weight of 2725.64 g/mol. Its IUPAC name is 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 91338907
• Molecular Formula: C124H132Br2Cl2F4N10O27S7
• Molecular Weight: 2725.64 g/mol
• Exact Mass: 2720.50
• IUPAC Name: 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate
• SMILES: CC.CCC(=Cc1oc2ccc(Br)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(Br)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CC)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)[O-].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CS(=O)(=O)O)N(CCCCS(=O)(=O)[O-])c2cc(F)c(Cl)cc21
• InChI: InChI=1S/C35H36N2O8S2.C33H32N2O5S.C27H30Br2N2O8S2.C27H28Cl2F4N4O6S2.C2H6/c1-2-25(21-33-36(17-7-9-19-46(38,39)40)30-23-27-12-3-4-13-28(27)24-32(30)45-33)22-34-37(18-8-10-20-47(41,42)43)35-29-14-6-5-11-26(29)15-16-31(35)44-34;1-3-23(19-31-34(4-2)33-27-14-8-7-11-24(27)15-16-29(33)39-31)20-32-35(17-9-10-18-41(36,37)38)28-21-25-12-5-6-13-26(25)22-30(28)40-32;1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;1-3-34-23-14-19(29)20(30)15-24(23)36(10-5-6-11-44(38,39)40)25(34)8-7-9-26-35(4-2)22-13-18(28)17(27(31,32)33)12-21(22)37(26)16-45(41,42)43;1-2/h3-6,11-16,21-24H,2,7-10,17-20H2,1H3,(H-,38,39,40,41,42,43);5-8,11-16,19-22H,3-4,9-10,17-18H2,1-2H3;7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);7-9,12-15H,3-6,10-11,16H2,1-2H3,(H-,38,39,40,41,42,43);1-2H3
• InChIKey: KOQNOWCBQUZNDC-UHFFFAOYSA-N
• XLogP: 26.04
• TPSA: 495.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.64
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate (CID 91338907) is 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate is CC.CCC(=Cc1oc2ccc(Br)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(Br)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CC)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)[O-].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CS(=O)(=O)O)N(CCCCS(=O)(=O)[O-])c2cc(F)c(Cl)cc21.

What is the InChIKey of 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is KOQNOWCBQUZNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8S2.C33H32N2O5S.C27H30Br2N2O8S2.C27H28Cl2F4N4O6S2.C2H6/c1-2-25(21-33-36(17-7-9-19-46(38,39)40)30-23-27-12-3-4-13-28(27)24-32(30)45-33)22-34-37(18-8-10-20-47(41,42)43)35-29-14-6-5-11-26(29)15-16-31(35)44-34;1-3-23(19-31-34(4-2)33-27-14-8-7-11-24(27)15-16-29(33)39-31)20-32-35(17-9-10-18-41(36,37)38)28-21-25-12-5-6-13-26(25)22-30(28)40-32;1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;1-3-34-23-14-19(29)20(30)15-24(23)36(10-5-6-11-44(38,39)40)25(34)8-7-9-26-35(4-2)22-13-18(28)17(27(31,32)33)12-21(22)37(26)16-45(41,42)43;1-2/h3-6,11-16,21-24H,2,7-10,17-20H2,1H3,(H-,38,39,40,41,42,43);5-8,11-16,19-22H,3-4,9-10,17-18H2,1-2H3;7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);7-9,12-15H,3-6,10-11,16H2,1-2H3,(H-,38,39,40,41,42,43);1-2H3.

What are the key properties of 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate?

4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 2725.64 g/mol, XLogP of 26.04, 46 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 91338907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).