N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide

C31H34F3IN2O — CID 161183623

About N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide

N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide (PubChem CID 161183623) has the molecular formula C31H34F3IN2O and a molecular weight of 634.52 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide
• PubChem CID: 161183623
• Molecular Formula: C31H34F3IN2O
• Molecular Weight: 634.52 g/mol
• Exact Mass: 634.17
• IUPAC Name: N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide
• SMILES: CCN(CC)c1ccc(/C=C/C2=[N+](Cc3cc(F)c(F)c(F)c3)c3ccccc3C2(C)CC)c(OC)c1.[I-]
• InChI: InChI=1S/C31H34F3N2O.HI/c1-6-31(4)24-11-9-10-12-27(24)36(20-21-17-25(32)30(34)26(33)18-21)29(31)16-14-22-13-15-23(19-28(22)37-5)35(7-2)8-3;/h9-19H,6-8,20H2,1-5H3;1H/q+1;/p-1
• InChIKey: HWFYQPYWILTQEQ-UHFFFAOYSA-M
• XLogP: 4.64
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	4.64
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': 'halogenated_ring_2', '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-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide?

The IUPAC name of N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide (CID 161183623) is N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide.

What is the SMILES notation for N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide?

The canonical SMILES for N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide is CCN(CC)c1ccc(/C=C/C2=[N+](Cc3cc(F)c(F)c(F)c3)c3ccccc3C2(C)CC)c(OC)c1.[I-].

What is the InChIKey of N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide?

The InChIKey is HWFYQPYWILTQEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34F3N2O.HI/c1-6-31(4)24-11-9-10-12-27(24)36(20-21-17-25(32)30(34)26(33)18-21)29(31)16-14-22-13-15-23(19-28(22)37-5)35(7-2)8-3;/h9-19H,6-8,20H2,1-5H3;1H/q+1;/p-1.

What are the key properties of N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide?

N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide has a molecular weight of 634.52 g/mol, XLogP of 4.64, 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-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide is sourced from PubChem (CID 161183623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).