N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

C22H27N2+ — CID 58381857

IUPACN-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H27N2/c1-6-23(4)18-14-11-17(12-15-18)13-16-21-22(2,3)19-9-7-8-10-20(19)24(21)5/h7-16H,6H2,1-5H3/q+1
InChIKeyYGCIRPOBCQWLDI-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.86
Rot. Bonds4

About N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 58381857) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID58381857
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC NameN-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H27N2/c1-6-23(4)18-14-11-17(12-15-18)13-16-21-22(2,3)19-9-7-8-10-20(19)24(21)5/h7-16H,6H2,1-5H3/q+1
InChIKeyYGCIRPOBCQWLDI-UHFFFAOYSA-N
XLogP4.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (CID 58381857) is N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is CCN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is YGCIRPOBCQWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-6-23(4)18-14-11-17(12-15-18)13-16-21-22(2,3)19-9-7-8-10-20(19)24(21)5/h7-16H,6H2,1-5H3/q+1.
What are the key properties of N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 319.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 58381857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).