N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C55H58N4O6S4 — CID 86267232

About N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 86267232) has the molecular formula C55H58N4O6S4 and a molecular weight of 999.36 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 86267232
• Molecular Formula: C55H58N4O6S4
• Molecular Weight: 999.36 g/mol
• Exact Mass: 998.32
• IUPAC Name: N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCN(CC)CC.O=S(=O)([O-])CCC[n+]1c(/C=C/C2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3\Sc4ccc5ccccc5c4N3CCCS(=O)(=O)O)CC2)sc2ccc3ccccc3c21
• InChI: InChI=1S/C49H43N3O6S4.C6H15N/c53-61(54,55)33-11-31-50-45(59-43-27-23-35-13-7-9-19-41(35)48(43)50)29-25-37-21-22-38(47(37)52(39-15-3-1-4-16-39)40-17-5-2-6-18-40)26-30-46-51(32-12-34-62(56,57)58)49-42-20-10-8-14-36(42)24-28-44(49)60-46;1-4-7(5-2)6-3/h1-10,13-20,23-30H,11-12,21-22,31-34H2,(H-,53,54,55,56,57,58);4-6H2,1-3H3
• InChIKey: IPKXWUZDZMOXRZ-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 125.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.36
LogP ≤ 5	12.34
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-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 86267232) is N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCN(CC)CC.O=S(=O)([O-])CCC[n+]1c(/C=C/C2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3\Sc4ccc5ccccc5c4N3CCCS(=O)(=O)O)CC2)sc2ccc3ccccc3c21.

What is the InChIKey of N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is IPKXWUZDZMOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N3O6S4.C6H15N/c53-61(54,55)33-11-31-50-45(59-43-27-23-35-13-7-9-19-41(35)48(43)50)29-25-37-21-22-38(47(37)52(39-15-3-1-4-16-39)40-17-5-2-6-18-40)26-30-46-51(32-12-34-62(56,57)58)49-42-20-10-8-14-36(42)24-28-44(49)60-46;1-4-7(5-2)6-3/h1-10,13-20,23-30H,11-12,21-22,31-34H2,(H-,53,54,55,56,57,58);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

N,N-diethylethanamine;3-[2-[(E)-2-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 999.36 g/mol, XLogP of 12.34, 17 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-[(3E)-2-(N-phenylanilino)-3-[(2Z)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 86267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).