N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C30H41N3O6S4 — CID 164512030

About N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 164512030) has the molecular formula C30H41N3O6S4 and a molecular weight of 667.94 g/mol. Its IUPAC name is N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 164512030
• Molecular Formula: C30H41N3O6S4
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.19
• IUPAC Name: N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CCCS(=O)(=O)[O-].CCN(CC)CC.[H+]
• InChI: InChI=1S/C24H26N2O6S4.C6H15N/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24;1-4-7(5-2)6-3/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32);4-6H2,1-3H3
• InChIKey: PUPSWTJBTQACDC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 124.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 164512030) is N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CCCS(=O)(=O)[O-].CCN(CC)CC.[H+].

What is the InChIKey of N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is PUPSWTJBTQACDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S4.C6H15N/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24;1-4-7(5-2)6-3/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 667.94 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 164512030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).