N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline

C29H42N4S+2 — CID 89323987

About N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline

N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline (PubChem CID 89323987) has the molecular formula C29H42N4S+2 and a molecular weight of 478.75 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
• PubChem CID: 89323987
• Molecular Formula: C29H42N4S+2
• Molecular Weight: 478.75 g/mol
• Exact Mass: 478.31
• IUPAC Name: N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2cccc[n+]2CCCSc2n(C)cc[n+]2C)cc1
• InChI: InChI=1S/C29H42N4S/c1-5-7-19-32(20-8-6-2)28-17-14-26(15-18-28)13-16-27-12-9-10-21-33(27)22-11-25-34-29-30(3)23-24-31(29)4/h9-10,12-18,21,23-24H,5-8,11,19-20,22,25H2,1-4H3/q+2
• InChIKey: WEKVHPXGOPTPHH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 15.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.75
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline?

The IUPAC name of N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline (CID 89323987) is N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline.

What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline?

The canonical SMILES for N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline is CCCCN(CCCC)c1ccc(/C=C/c2cccc[n+]2CCCSc2n(C)cc[n+]2C)cc1.

What is the InChIKey of N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline?

The InChIKey is WEKVHPXGOPTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4S/c1-5-7-19-32(20-8-6-2)28-17-14-26(15-18-28)13-16-27-12-9-10-21-33(27)22-11-25-34-29-30(3)23-24-31(29)4/h9-10,12-18,21,23-24H,5-8,11,19-20,22,25H2,1-4H3/q+2.

What are the key properties of N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline?

N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline has a molecular weight of 478.75 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 89323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).