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

C126H132N8O31S9 — CID 91391593

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

[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (PubChem CID 91391593) has the molecular formula C126H132N8O31S9 and a molecular weight of 2543.07 g/mol. Its IUPAC name is [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• PubChem CID: 91391593
• Molecular Formula: C126H132N8O31S9
• Molecular Weight: 2543.07 g/mol
• Exact Mass: 2540.65
• IUPAC Name: [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• SMILES: CCC(=Cc1oc2ccc(C(C)(C)CC)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCC(=Cc1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)[O-].COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCCS(=O)(=O)O)[n+]2CCCCS(=O)(=O)[O-])c1
• InChI: InChI=1S/C33H36N2O8S2.C32H34N2O8S2.C32H34N2O7S3.C29H28N2O8S2/c1-5-23(19-32-35(22-45(39,40)41)28-21-26(33(3,4)6-2)13-15-30(28)43-32)18-31-34(16-17-44(36,37)38)27-20-25(12-14-29(27)42-31)24-10-8-7-9-11-24;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;1-4-24(19-32-33(14-8-9-15-43(35,36)37)28-16-22(2)23(3)17-30(28)42-32)18-31-34(21-44(38,39)40)27-20-26(12-13-29(27)41-31)25-10-6-5-7-11-25;1-3-21(17-29-31(19-41(35,36)37)24-15-20(2)9-11-26(24)39-29)16-28-30(13-14-40(32,33)34)25-18-23(10-12-27(25)38-28)22-7-5-4-6-8-22/h7-15,18-21H,5-6,16-17,22H2,1-4H3,(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);5-7,10-13,16-20H,4,8-9,14-15,21H2,1-3H3,(H-,35,36,37,38,39,40);4-12,15-18H,3,13-14,19H2,1-2H3,(H-,32,33,34,35,36,37)
• InChIKey: VJABXNHUWPNKNF-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 547.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 44
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2543.07
LogP ≤ 5	21.79
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-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The IUPAC name of [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (CID 91391593) is [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

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

The canonical SMILES for [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is CCC(=Cc1oc2ccc(C(C)(C)CC)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCC(=Cc1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CS(=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-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The InChIKey is VJABXNHUWPNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O8S2.C32H34N2O8S2.C32H34N2O7S3.C29H28N2O8S2/c1-5-23(19-32-35(22-45(39,40)41)28-21-26(33(3,4)6-2)13-15-30(28)43-32)18-31-34(16-17-44(36,37)38)27-20-25(12-14-29(27)42-31)24-10-8-7-9-11-24;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;1-4-24(19-32-33(14-8-9-15-43(35,36)37)28-16-22(2)23(3)17-30(28)42-32)18-31-34(21-44(38,39)40)27-20-26(12-13-29(27)41-31)25-10-6-5-7-11-25;1-3-21(17-29-31(19-41(35,36)37)24-15-20(2)9-11-26(24)39-29)16-28-30(13-14-40(32,33)34)25-18-23(10-12-27(25)38-28)22-7-5-4-6-8-22/h7-15,18-21H,5-6,16-17,22H2,1-4H3,(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);5-7,10-13,16-20H,4,8-9,14-15,21H2,1-3H3,(H-,35,36,37,38,39,40);4-12,15-18H,3,13-14,19H2,1-2H3,(H-,32,33,34,35,36,37).

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

[2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate has a molecular weight of 2543.07 g/mol, XLogP of 21.79, 44 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate;4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate;[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;[5-methyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is sourced from PubChem (CID 91391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).