3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide

C22H21IN2 — CID 129314972

IUPAC3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
SMILESC[N+]1=C(/C=C/c2cnc3ccccc3c2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C22H21N2.HI/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)13-12-16-14-17-8-4-6-10-19(17)23-15-16;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeySTYGLMYPJZZSET-UHFFFAOYSA-M
MW440.33 g/mol
LogP1.96
Rot. Bonds2

About 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide

3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide (PubChem CID 129314972) has the molecular formula C22H21IN2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide.

Molecular Properties

Compound Name3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
PubChem CID129314972
Molecular FormulaC22H21IN2
Molecular Weight440.33 g/mol
Exact Mass440.07
IUPAC Name3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
SMILESC[N+]1=C(/C=C/c2cnc3ccccc3c2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C22H21N2.HI/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)13-12-16-14-17-8-4-6-10-19(17)23-15-16;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeySTYGLMYPJZZSET-UHFFFAOYSA-M
XLogP1.96
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide?
The IUPAC name of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide (CID 129314972) is 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide.
What is the SMILES notation for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide?
The canonical SMILES for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide is C[N+]1=C(/C=C/c2cnc3ccccc3c2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide?
The InChIKey is STYGLMYPJZZSET-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2.HI/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)13-12-16-14-17-8-4-6-10-19(17)23-15-16;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide?
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide has a molecular weight of 440.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide is sourced from PubChem (CID 129314972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).