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

C24H29ClN2O2 — CID 6442017

IUPACN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
SMILESCC(=O)[O-].CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H26ClN2.C2H4O2/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;1-2(3)4/h5-14H,15-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGMIHMJDYWZDDEC-UHFFFAOYSA-M
MW412.96 g/mol
LogP3.84
Rot. Bonds5

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

N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate (PubChem CID 6442017) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
PubChem CID6442017
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC NameN-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
SMILESCC(=O)[O-].CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H26ClN2.C2H4O2/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;1-2(3)4/h5-14H,15-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGMIHMJDYWZDDEC-UHFFFAOYSA-M
XLogP3.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate (CID 6442017) is N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate is CC(=O)[O-].CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The InChIKey is GMIHMJDYWZDDEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26ClN2.C2H4O2/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;1-2(3)4/h5-14H,15-16H2,1-4H3;1H3,(H,3,4)/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 acetate?
N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate has a molecular weight of 412.96 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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 acetate is sourced from PubChem (CID 6442017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).