3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

C62H61N4O5S3+ — CID 90871861

About 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 90871861) has the molecular formula C62H61N4O5S3+ and a molecular weight of 1038.39 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
• PubChem CID: 90871861
• Molecular Formula: C62H61N4O5S3+
• Molecular Weight: 1038.39 g/mol
• Exact Mass: 1037.38
• IUPAC Name: 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C34H30N2O5S.C28H31N2S2/c1-3-24(20-33-35(2)29-22-27(14-16-31(29)40-33)25-10-6-4-7-11-25)21-34-36(18-19-42(37,38)39)30-23-28(15-17-32(30)41-34)26-12-8-5-9-13-26;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h4-17,20-23H,3,18-19H2,1-2H3;7-17H,5-6,18-19H2,1-4H3/q;+1
• InChIKey: DMJGNTLJPKYNGF-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 93.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.39
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (CID 90871861) is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.

What is the SMILES notation for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The canonical SMILES for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The InChIKey is DMJGNTLJPKYNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5S.C28H31N2S2/c1-3-24(20-33-35(2)29-22-27(14-16-31(29)40-33)25-10-6-4-7-11-25)21-34-36(18-19-42(37,38)39)30-23-28(15-17-32(30)41-34)26-12-8-5-9-13-26;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h4-17,20-23H,3,18-19H2,1-2H3;7-17H,5-6,18-19H2,1-4H3/q;+1.

What are the key properties of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 1038.39 g/mol, XLogP of 14.48, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 90871861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).