N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide

C43H73IN2 — CID 19067595

About N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide

N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 19067595) has the molecular formula C43H73IN2 and a molecular weight of 744.98 g/mol. Its IUPAC name is N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

• Compound Name: N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
• PubChem CID: 19067595
• Molecular Formula: C43H73IN2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.48
• IUPAC Name: N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(CCCCCC)CCCCCC)cc2)cc1.[I-]
• InChI: InChI=1S/C43H73N2.HI/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-36-44-39-34-42(35-40-44)29-28-41-30-32-43(33-31-41)45(37-26-11-8-5-2)38-27-12-9-6-3;/h28-35,39-40H,4-27,36-38H2,1-3H3;1H/q+1;/p-1
• InChIKey: YBEMJAYZLSDIFW-UHFFFAOYSA-M
• XLogP: 10.38
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?

The IUPAC name of N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide (CID 19067595) is N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide.

What is the SMILES notation for N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?

The canonical SMILES for N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide is CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(CCCCCC)CCCCCC)cc2)cc1.[I-].

What is the InChIKey of N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?

The InChIKey is YBEMJAYZLSDIFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H73N2.HI/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-36-44-39-34-42(35-40-44)29-28-41-30-32-43(33-31-41)45(37-26-11-8-5-2)38-27-12-9-6-3;/h28-35,39-40H,4-27,36-38H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?

N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 744.98 g/mol, XLogP of 10.38, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 19067595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).