4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate

C23H28Cl2N2O4 — CID 158850422

IUPAC4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28ClN2.ClHO4/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-23(3,4)20-16-18(24)11-14-21(20)25(22)5;2-1(3,4)5/h8-16H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIZJMHYJSNNAGHY-UHFFFAOYSA-M
MW467.39 g/mol
LogP1.15
Rot. Bonds5

About 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate

4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate (PubChem CID 158850422) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate.

Molecular Properties

Compound Name4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
PubChem CID158850422
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Name4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28ClN2.ClHO4/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-23(3,4)20-16-18(24)11-14-21(20)25(22)5;2-1(3,4)5/h8-16H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIZJMHYJSNNAGHY-UHFFFAOYSA-M
XLogP1.15
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
CID 159867278
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]ethenyl]-N,N-dimethylaniline
CID 59022261
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium
CID 76651063
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
CID 58992048

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate?
The IUPAC name of 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate (CID 158850422) is 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate.
What is the SMILES notation for 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate?
The canonical SMILES for 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate is CCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate?
The InChIKey is IZJMHYJSNNAGHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28ClN2.ClHO4/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-23(3,4)20-16-18(24)11-14-21(20)25(22)5;2-1(3,4)5/h8-16H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate?
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate has a molecular weight of 467.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate is sourced from PubChem (CID 158850422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).