2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

C133H146N8O31S9 — CID 90745346

About 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 90745346) has the molecular formula C133H146N8O31S9 and a molecular weight of 2641.26 g/mol. Its IUPAC name is 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 90745346
• Molecular Formula: C133H146N8O31S9
• Molecular Weight: 2641.26 g/mol
• Exact Mass: 2638.76
• IUPAC Name: 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCCS(=O)(=O)O)[n+]2CCCCS(=O)(=O)[O-])c1
• InChI: InChI=1S/C36H42N2O8S2.C33H36N2O7S3.2C32H34N2O8S2/c1-5-26(22-34-37(18-10-11-20-47(39,40)41)31-25-29(36(3,4)6-2)15-17-33(31)46-34)23-35-38(19-21-48(42,43)44)30-24-28(14-16-32(30)45-35)27-12-8-7-9-13-27;1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26;1-41-28-14-15-29-26(21-28)11-13-27(33(29)17-5-7-19-43(35,36)37)23-32-34(18-6-8-20-44(38,39)40)30-22-25(12-16-31(30)42-32)24-9-3-2-4-10-24;1-3-24(20-31-33(15-7-8-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h7-9,12-17,22-25H,5-6,10-11,18-21H2,1-4H3,(H-,39,40,41,42,43,44);5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41);2-4,9-16,21-23H,5-8,17-20H2,1H3,(H-,35,36,37,38,39,40);4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40)
• InChIKey: CDYILTCJNJMMEQ-UHFFFAOYSA-N
• XLogP: 23.48
• TPSA: 547.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 51
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2641.26
LogP ≤ 5	23.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 90745346) is 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCCS(=O)(=O)O)[n+]2CCCCS(=O)(=O)[O-])c1.

What is the InChIKey of 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is CDYILTCJNJMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O8S2.C33H36N2O7S3.2C32H34N2O8S2/c1-5-26(22-34-37(18-10-11-20-47(39,40)41)31-25-29(36(3,4)6-2)15-17-33(31)46-34)23-35-38(19-21-48(42,43)44)30-24-28(14-16-32(30)45-35)27-12-8-7-9-13-27;1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26;1-41-28-14-15-29-26(21-28)11-13-27(33(29)17-5-7-19-43(35,36)37)23-32-34(18-6-8-20-44(38,39)40)30-22-25(12-16-31(30)42-32)24-9-3-2-4-10-24;1-3-24(20-31-33(15-7-8-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h7-9,12-17,22-25H,5-6,10-11,18-21H2,1-4H3,(H-,39,40,41,42,43,44);5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41);2-4,9-16,21-23H,5-8,17-20H2,1H3,(H-,35,36,37,38,39,40);4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40).

What are the key properties of 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?

2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 2641.26 g/mol, XLogP of 23.48, 51 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 90745346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).