diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C31H43N3O8S4 — CID 137317816

About diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 137317816) has the molecular formula C31H43N3O8S4 and a molecular weight of 713.97 g/mol. Its IUPAC name is diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 137317816
• Molecular Formula: C31H43N3O8S4
• Molecular Weight: 713.97 g/mol
• Exact Mass: 713.19
• IUPAC Name: diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC[NH+](C)CC.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/C(C)=C\c1sc3ccc(OC)cc3[n+]1CCCS(=O)(=O)[O-])S2
• InChI: InChI=1S/C26H30N2O8S4.C5H13N/c1-18(14-25-27(10-4-12-39(29,30)31)21-16-19(35-2)6-8-23(21)37-25)15-26-28(11-5-13-40(32,33)34)22-17-20(36-3)7-9-24(22)38-26;1-4-6(3)5-2/h6-9,14-17H,4-5,10-13H2,1-3H3,(H-,29,30,31,32,33,34);4-5H2,1-3H3
• InChIKey: YBDLGGDBTIHJBO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 144.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 137317816) is diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC[NH+](C)CC.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/C(C)=C\c1sc3ccc(OC)cc3[n+]1CCCS(=O)(=O)[O-])S2.

What is the InChIKey of diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is YBDLGGDBTIHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8S4.C5H13N/c1-18(14-25-27(10-4-12-39(29,30)31)21-16-19(35-2)6-8-23(21)37-25)15-26-28(11-5-13-40(32,33)34)22-17-20(36-3)7-9-24(22)38-26;1-4-6(3)5-2/h6-9,14-17H,4-5,10-13H2,1-3H3,(H-,29,30,31,32,33,34);4-5H2,1-3H3.

What are the key properties of diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 713.97 g/mol, XLogP of 3.47, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl(methyl)azanium;3-[(2Z)-5-methoxy-2-[(Z)-3-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 137317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).