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

C28H31ClN2O — CID 6440883

IUPACN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C28H31N2O.ClH/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;1H/q+1;/p-1
InChIKeyZNUBXDOQFBZGSL-UHFFFAOYSA-M
MW447.02 g/mol
LogP3.58
Rot. Bonds6

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

N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (PubChem CID 6440883) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 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.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
PubChem CID6440883
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C28H31N2O.ClH/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;1H/q+1;/p-1
InChIKeyZNUBXDOQFBZGSL-UHFFFAOYSA-M
XLogP3.58
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(Dimethylamino)benzylidene)-P-phenetidine
CID 139942
3H-Indolium, 2-(2-((4-methoxyphenyl)amino)ethenyl)-1,3,3-trimethyl-, chloride (1:1)
CID 117612
Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[(4-ethoxyphenyl)amino]-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride (1:1)
CID 166417
5-Methoxy-2-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium
CID 46500406
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide
CID 71463214
N-(4-(Dimethylamino)benzylidene)-4-hexadecyloxyaniline
CID 4357466
3H-Indolium, 1,3,3-trimethyl-2-((2-methyl-2-(4-phenoxyphenyl)hydrazinylidene)methyl)-, chloride (1:1)
CID 109598
Benz[cd]indolium, 2-[4-[(4-ethoxyphenyl)methylamino]phenyl]-1-ethyl-, chloride (1:1)
CID 161855
3H-Indolium, 2-(2-((4-ethoxyphenyl)amino)ethenyl)-1,3,3-trimethyl-, acetate (1:1)
CID 6442016
4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride
CID 15508451
3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile
CID 2731375
4-tert-butyl-N-(4-phenoxyphenyl)aniline
CID 145976198

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?
The IUPAC name of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (CID 6440883) is N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.
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?
The canonical SMILES for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.[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?
The InChIKey is ZNUBXDOQFBZGSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N2O.ClH/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;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?
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 447.02 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 6440883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).