N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline

C47H71N2+ — CID 173386094

About N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline

N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline (PubChem CID 173386094) has the molecular formula C47H71N2+ and a molecular weight of 664.10 g/mol. Its IUPAC name is N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
• PubChem CID: 173386094
• Molecular Formula: C47H71N2+
• Molecular Weight: 664.10 g/mol
• Exact Mass: 663.56
• IUPAC Name: N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3cc[n+](CC)cc3)cc2)cc1
• InChI: InChI=1S/C47H71N2/c1-4-7-9-11-13-15-17-19-21-23-39-49(40-24-22-20-18-16-14-12-10-8-5-2)47-35-33-45(34-36-47)30-29-43-25-27-44(28-26-43)31-32-46-37-41-48(6-3)42-38-46/h25-38,41-42H,4-24,39-40H2,1-3H3/q+1
• InChIKey: HSXNTXJVQGGZMB-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.10
LogP ≤ 5	13.98
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline?

The IUPAC name of N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline (CID 173386094) is N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline.

What is the SMILES notation for N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline?

The canonical SMILES for N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3cc[n+](CC)cc3)cc2)cc1.

What is the InChIKey of N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline?

The InChIKey is HSXNTXJVQGGZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N2/c1-4-7-9-11-13-15-17-19-21-23-39-49(40-24-22-20-18-16-14-12-10-8-5-2)47-35-33-45(34-36-47)30-29-43-25-27-44(28-26-43)31-32-46-37-41-48(6-3)42-38-46/h25-38,41-42H,4-24,39-40H2,1-3H3/q+1.

What are the key properties of N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline?

N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline has a molecular weight of 664.10 g/mol, XLogP of 13.98, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline is sourced from PubChem (CID 173386094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).