4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

C118H128Cl2N8O28S12 — CID 90730475

About 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 90730475) has the molecular formula C118H128Cl2N8O28S12 and a molecular weight of 2562.06 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 90730475
• Molecular Formula: C118H128Cl2N8O28S12
• Molecular Weight: 2562.06 g/mol
• Exact Mass: 2558.49
• IUPAC Name: 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H34N2O7S3.C30H31ClN2O7S3.C29H29ClN2O7S3.C28H34N2O7S3/c1-3-23(20-29-32(15-6-7-17-42(34,35)36)26-19-22(2)11-13-27(26)40-29)21-30-33(16-8-18-43(37,38)39)31-25-10-5-4-9-24(25)12-14-28(31)41-30;1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;1-2-20(18-28-31(13-5-15-41(33,34)35)24-19-22(30)10-12-26(24)40-28)17-27-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-25(29)39-27;1-5-22(17-27-29(11-13-40(34,35)36)23-14-19(2)8-9-25(23)37-27)18-28-30(10-6-7-12-39(31,32)33)24-15-20(3)21(4)16-26(24)38-28/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39);3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39);3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38);8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36)
• InChIKey: XGAYOFVBWKEXHL-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 519.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2562.06
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 90730475) is 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is XGAYOFVBWKEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S3.C30H31ClN2O7S3.C29H29ClN2O7S3.C28H34N2O7S3/c1-3-23(20-29-32(15-6-7-17-42(34,35)36)26-19-22(2)11-13-27(26)40-29)21-30-33(16-8-18-43(37,38)39)31-25-10-5-4-9-24(25)12-14-28(31)41-30;1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;1-2-20(18-28-31(13-5-15-41(33,34)35)24-19-22(30)10-12-26(24)40-28)17-27-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-25(29)39-27;1-5-22(17-27-29(11-13-40(34,35)36)23-14-19(2)8-9-25(23)37-27)18-28-30(10-6-7-12-39(31,32)33)24-15-20(3)21(4)16-26(24)38-28/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39);3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39);3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38);8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36).

What are the key properties of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 2562.06 g/mol, XLogP of 23.01, 46 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[5-methyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 90730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).