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

C24H30Cl2N2 — CID 6538422

IUPACN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1.[Cl-]
InChIInChI=1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
InChIKeyJQZWHMOVSQRYRN-UHFFFAOYSA-M
MW417.42 g/mol
LogP2.78
Rot. Bonds6

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

N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (PubChem CID 6538422) has the molecular formula C24H30Cl2N2 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
PubChem CID6538422
Molecular FormulaC24H30Cl2N2
Molecular Weight417.42 g/mol
Exact Mass416.18
IUPAC NameN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1.[Cl-]
InChIInChI=1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
InChIKeyJQZWHMOVSQRYRN-UHFFFAOYSA-M
XLogP2.78
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (CID 6538422) is N-(2-chloroethyl)-N-ethyl-3-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-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is CCN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1.[Cl-].
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The InChIKey is JQZWHMOVSQRYRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1.
What are the key properties of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 417.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is sourced from PubChem (CID 6538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).