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 dinitrate

C42H65N5O6S2 — CID 23104963

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 dinitrate

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 dinitrate (PubChem CID 23104963) has the molecular formula C42H65N5O6S2 and a molecular weight of 800.14 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 dinitrate.

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 dinitrate
• PubChem CID: 23104963
• Molecular Formula: C42H65N5O6S2
• Molecular Weight: 800.14 g/mol
• Exact Mass: 799.44
• 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 dinitrate
• SMILES: CCCCCCCCCCCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
• InChI: InChI=1S/C42H65N3S2.2NO3/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;2*2-1(3)4/h21-24,26,28-33H,5-20,25,27,34-36H2,1-4H3;;/q+2;2*-1
• InChIKey: KYKJMMDHPIFNIZ-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 139.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.14
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 dinitrate?

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 dinitrate (CID 23104963) 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 dinitrate.

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 dinitrate?

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 dinitrate is CCCCCCCCCCCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].

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 dinitrate?

The InChIKey is KYKJMMDHPIFNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N3S2.2NO3/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;2*2-1(3)4/h21-24,26,28-33H,5-20,25,27,34-36H2,1-4H3;;/q+2;2*-1.

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 dinitrate?

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 dinitrate has a molecular weight of 800.14 g/mol, XLogP of 11.93, 24 rotatable bonds, 0 hydrogen bond donors, and 9 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 dinitrate is sourced from PubChem (CID 23104963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).