N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C37H45N3O6S5 — CID 44784661

About N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 44784661) has the molecular formula C37H45N3O6S5 and a molecular weight of 788.12 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 44784661
• Molecular Formula: C37H45N3O6S5
• Molecular Weight: 788.12 g/mol
• Exact Mass: 787.19
• IUPAC Name: N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCN(CC)CC
• InChI: InChI=1S/C31H30N2O6S5.C6H15N/c1-2-21(20-29-33(15-6-18-44(37,38)39)31-24-13-16-40-25(24)11-12-27(31)42-29)19-28-32(14-5-17-43(34,35)36)30-23-8-4-3-7-22(23)9-10-26(30)41-28;1-4-7(5-2)6-3/h3-4,7-13,16,19-20H,2,5-6,14-15,17-18H2,1H3,(H-,34,35,36,37,38,39);4-6H2,1-3H3
• InChIKey: ZYKORMJRZCMXJW-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 121.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.12
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
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;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 44784661) is N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCN(CC)CC.

What is the InChIKey of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is ZYKORMJRZCMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S5.C6H15N/c1-2-21(20-29-33(15-6-18-44(37,38)39)31-24-13-16-40-25(24)11-12-27(31)42-29)19-28-32(14-5-17-43(34,35)36)30-23-8-4-3-7-22(23)9-10-26(30)41-28;1-4-7(5-2)6-3/h3-4,7-13,16,19-20H,2,5-6,14-15,17-18H2,1H3,(H-,34,35,36,37,38,39);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 788.12 g/mol, XLogP of 8.37, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 44784661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).