N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride

C28H32Cl2N2O — CID 54602338

IUPACN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.Cl.[Cl-]
InChIInChI=1S/C28H31N2O.2ClH/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5;;/h7-20H,6H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyISXULQMIXWTWJH-UHFFFAOYSA-M
MW483.48 g/mol
LogP4.00
Rot. Bonds6

About N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride

N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride (PubChem CID 54602338) has the molecular formula C28H32Cl2N2O and a molecular weight of 483.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
PubChem CID54602338
Molecular FormulaC28H32Cl2N2O
Molecular Weight483.48 g/mol
Exact Mass482.19
IUPAC NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.Cl.[Cl-]
InChIInChI=1S/C28H31N2O.2ClH/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5;;/h7-20H,6H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyISXULQMIXWTWJH-UHFFFAOYSA-M
XLogP4.00
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride?
The IUPAC name of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride (CID 54602338) is N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride?
The canonical SMILES for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride is CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.Cl.[Cl-].
What is the InChIKey of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride?
The InChIKey is ISXULQMIXWTWJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N2O.2ClH/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5;;/h7-20H,6H2,1-5H3;2*1H/q+1;;/p-1.
What are the key properties of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride?
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride has a molecular weight of 483.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride is sourced from PubChem (CID 54602338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).