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

C22H26Cl2N2 — CID 6433371

IUPACN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyZTBANYZVKCGOKD-UHFFFAOYSA-M
MW389.37 g/mol
LogP2.09
Rot. Bonds5

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

N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (PubChem CID 6433371) has the molecular formula C22H26Cl2N2 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
PubChem CID6433371
Molecular FormulaC22H26Cl2N2
Molecular Weight389.37 g/mol
Exact Mass388.15
IUPAC NameN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyZTBANYZVKCGOKD-UHFFFAOYSA-M
XLogP2.09
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.09
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Crystal Violet
CID 11057
Malachite Green
CID 11294
Basic Violet 4
CID 16955
2-(2-(4-((2-Chloroethyl)ethylamino)-o-tolyl)vinyl)-1,3,3-trimethyl-3H-indolium chloride
CID 6538422
Methyl Green
CID 6727
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohex-1-en-1-yl]vinyl]-1,3,3-trimethyl-3H-indol-1-ium Iodide
CID 10579623
Benzenamine, 4,4'-((4-(methylimino)-2,5-cyclohexadien-1-ylidene)methylene)bis(N,N-dimethyl-, hydrochloride (1:1)
CID 196986
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Ethyl Green
CID 84671
Basic Violet 16
CID 6433480

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (CID 6433371) is N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-].
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The InChIKey is ZTBANYZVKCGOKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 389.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is sourced from PubChem (CID 6433371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).