(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C51H52N4O7S5 — CID 117069348

About (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 117069348) has the molecular formula C51H52N4O7S5 and a molecular weight of 993.33 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 117069348
• Molecular Formula: C51H52N4O7S5
• Molecular Weight: 993.33 g/mol
• Exact Mass: 992.24
• IUPAC Name: (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC/C(C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-].CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
• InChI: InChI=1S/C28H30N2O7S5.C23H23N2/c1-3-19(16-26-29(11-4-14-41(31,32)33)22-18-20(37-2)6-7-24(22)39-26)17-27-30(12-5-15-42(34,35)36)28-21-10-13-38-23(21)8-9-25(28)40-27;1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h6-10,13,16-18H,3-5,11-12,14-15H2,1-2H3,(H-,31,32,33,34,35,36);5-17H,3-4H2,1-2H3/q;+1/p-1
• InChIKey: QMFUBPJJUNUOJM-UHFFFAOYSA-M
• XLogP: 10.57
• TPSA: 137.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.33
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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 (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 117069348) is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC/C(C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-].CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.

What is the InChIKey of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is QMFUBPJJUNUOJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2O7S5.C23H23N2/c1-3-19(16-26-29(11-4-14-41(31,32)33)22-18-20(37-2)6-7-24(22)39-26)17-27-30(12-5-15-42(34,35)36)28-21-10-13-38-23(21)8-9-25(28)40-27;1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h6-10,13,16-18H,3-5,11-12,14-15H2,1-2H3,(H-,31,32,33,34,35,36);5-17H,3-4H2,1-2H3/q;+1/p-1.

What are the key properties of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 993.33 g/mol, XLogP of 10.57, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 117069348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).