5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine

C25H30N3S2+ — CID 57017652

About 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine

5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine (PubChem CID 57017652) has the molecular formula C25H30N3S2+ and a molecular weight of 436.67 g/mol. Its IUPAC name is 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine.

Molecular Properties

• Compound Name: 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
• PubChem CID: 57017652
• Molecular Formula: C25H30N3S2+
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.19
• IUPAC Name: 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
• SMILES: CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CCCCCN)Sc2ccccc21
• InChI: InChI=1S/C25H30N3S2/c1-3-27-20-11-5-7-13-22(20)29-24(27)17-19(2)18-25-28(16-10-4-9-15-26)21-12-6-8-14-23(21)30-25/h5-8,11-14,17-18H,3-4,9-10,15-16,26H2,1-2H3/q+1
• InChIKey: RNSGXMDROFDPOJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 33.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine?

The IUPAC name of 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine (CID 57017652) is 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine.

What is the SMILES notation for 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine?

The canonical SMILES for 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine is CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CCCCCN)Sc2ccccc21.

What is the InChIKey of 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine?

The InChIKey is RNSGXMDROFDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3S2/c1-3-27-20-11-5-7-13-22(20)29-24(27)17-19(2)18-25-28(16-10-4-9-15-26)21-12-6-8-14-23(21)30-25/h5-8,11-14,17-18H,3-4,9-10,15-16,26H2,1-2H3/q+1.

What are the key properties of 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine?

5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine has a molecular weight of 436.67 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine is sourced from PubChem (CID 57017652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).