N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

C23H28IN2S+ — CID 53315275

About N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 53315275) has the molecular formula C23H28IN2S+ and a molecular weight of 491.46 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
• PubChem CID: 53315275
• Molecular Formula: C23H28IN2S+
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.10
• IUPAC Name: N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
• SMILES: CCN(CC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1
• InChI: InChI=1S/C23H28IN2S/c1-3-25(4-2)20-14-11-19(12-15-20)13-16-23-26(18-8-7-17-24)21-9-5-6-10-22(21)27-23/h5-6,9-16H,3-4,7-8,17-18H2,1-2H3/q+1
• InChIKey: RKZYURQNSYNMBI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?

The IUPAC name of N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 53315275) is N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

What is the SMILES notation for N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?

The canonical SMILES for N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CCN(CC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1.

What is the InChIKey of N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?

The InChIKey is RKZYURQNSYNMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN2S/c1-3-25(4-2)20-14-11-19(12-15-20)13-16-23-26(18-8-7-17-24)21-9-5-6-10-22(21)27-23/h5-6,9-16H,3-4,7-8,17-18H2,1-2H3/q+1.

What are the key properties of N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?

N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 491.46 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 53315275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).