2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C118H116Cl5N10O15S7+3 — CID 91243816

About 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 91243816) has the molecular formula C118H116Cl5N10O15S7+3 and a molecular weight of 2316.01 g/mol. Its IUPAC name is 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 91243816
• Molecular Formula: C118H116Cl5N10O15S7+3
• Molecular Weight: 2316.01 g/mol
• Exact Mass: 2311.51
• IUPAC Name: 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CC(CN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2C)Sc2ccc(-c3ccccc3)cc21)S(=O)(=O)O.CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCCCCN1c2cc(Cl)c(Cl)cc2N(CC)C1/C=C/C=C1\N(CC)c2cc(Cl)c(Cl)cc2N1CCCCS(=O)(=O)O.CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C31H26N2O3S3.C30H38Cl4N4O3S.C29H24N2O4S2.C28H25ClN2O5S/c1-21(39(34,35)36)20-33-27-18-25(23-11-7-4-8-12-23)14-16-29(27)38-31(33)19-30-32(2)26-17-24(13-15-28(26)37-30)22-9-5-3-6-10-22;1-4-7-8-14-37-27-19-23(33)21(31)17-25(27)35(5-2)29(37)12-11-13-30-36(6-3)26-18-22(32)24(34)20-28(26)38(30)15-9-10-16-42(39,40)41;1-30-24-18-22(20-8-3-2-4-9-20)12-14-25(24)35-27(30)19-28-31(16-7-17-37(32,33)34)29-23-11-6-5-10-21(23)13-15-26(29)36-28;1-3-19(15-27-30(2)23-18-22(29)10-12-25(23)35-27)16-28-31(13-14-37(32,33)34)24-17-21(9-11-26(24)36-28)20-7-5-4-6-8-20/h3-19,21H,20H2,1-2H3;11-13,17-20,29H,4-10,14-16H2,1-3H3,(H,39,40,41);2-6,8-15,18-19H,7,16-17H2,1H3;4-12,15-18H,3,13-14H2,1-2H3/p+3/b;12-11+,30-13+
• InChIKey: QHXOSNHMJOYSQT-VUGPOERYSA-Q
• XLogP: 28.24
• TPSA: 283.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.01
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 91243816) is 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CC(CN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2C)Sc2ccc(-c3ccccc3)cc21)S(=O)(=O)O.CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCCCCN1c2cc(Cl)c(Cl)cc2N(CC)C1/C=C/C=C1\N(CC)c2cc(Cl)c(Cl)cc2N1CCCCS(=O)(=O)O.CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is QHXOSNHMJOYSQT-VUGPOERYSA-Q. The full InChI is InChI=1S/C31H26N2O3S3.C30H38Cl4N4O3S.C29H24N2O4S2.C28H25ClN2O5S/c1-21(39(34,35)36)20-33-27-18-25(23-11-7-4-8-12-23)14-16-29(27)38-31(33)19-30-32(2)26-17-24(13-15-28(26)37-30)22-9-5-3-6-10-22;1-4-7-8-14-37-27-19-23(33)21(31)17-25(27)35(5-2)29(37)12-11-13-30-36(6-3)26-18-22(32)24(34)20-28(26)38(30)15-9-10-16-42(39,40)41;1-30-24-18-22(20-8-3-2-4-9-20)12-14-25(24)35-27(30)19-28-31(16-7-17-37(32,33)34)29-23-11-6-5-10-21(23)13-15-26(29)36-28;1-3-19(15-27-30(2)23-18-22(29)10-12-25(23)35-27)16-28-31(13-14-37(32,33)34)24-17-21(9-11-26(24)36-28)20-7-5-4-6-8-20/h3-19,21H,20H2,1-2H3;11-13,17-20,29H,4-10,14-16H2,1-3H3,(H,39,40,41);2-6,8-15,18-19H,7,16-17H2,1H3;4-12,15-18H,3,13-14H2,1-2H3/p+3/b;12-11+,30-13+;;.

What are the key properties of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 2316.01 g/mol, XLogP of 28.24, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid;4-[(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-ethyl-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid;1-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91243816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).