triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium

C42H65N3S2+2 — CID 23104964

About triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium

triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium (PubChem CID 23104964) has the molecular formula C42H65N3S2+2 and a molecular weight of 676.14 g/mol. Its IUPAC name is triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
• PubChem CID: 23104964
• Molecular Formula: C42H65N3S2+2
• Molecular Weight: 676.14 g/mol
• Exact Mass: 675.46
• IUPAC Name: triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
• SMILES: CCCCCCCCCCCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21
• InChI: InChI=1S/C42H65N3S2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-34-43-37-28-21-23-30-39(37)46-41(43)32-26-33-42-44(38-29-22-24-31-40(38)47-42)35-27-36-45(6-2,7-3)8-4/h21-24,26,28-33H,5-20,25,27,34-36H2,1-4H3/q+2
• InChIKey: MWFPQGMZNHZKLV-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.14
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The IUPAC name of triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium (CID 23104964) is triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium.

What is the SMILES notation for triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The canonical SMILES for triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium is CCCCCCCCCCCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21.

What is the InChIKey of triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The InChIKey is MWFPQGMZNHZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N3S2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-34-43-37-28-21-23-30-39(37)46-41(43)32-26-33-42-44(38-29-22-24-31-40(38)47-42)35-27-36-45(6-2,7-3)8-4/h21-24,26,28-33H,5-20,25,27,34-36H2,1-4H3/q+2.

What are the key properties of triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium has a molecular weight of 676.14 g/mol, XLogP of 12.40, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium is sourced from PubChem (CID 23104964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).