4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline

C24H30ClN2O+ — CID 58992119

IUPAC4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)C)c(OC)c1
InChIInChI=1S/C24H30ClN2O/c1-7-27(8-2)19-12-9-17(22(16-19)28-6)10-14-23-24(3,4)20-15-18(25)11-13-21(20)26(23)5/h9-16H,7-8H2,1-6H3/q+1
InChIKeyGRKMACJWRMQLRA-UHFFFAOYSA-N
MW397.97 g/mol
LogP5.91
Rot. Bonds6

About 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline

4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline (PubChem CID 58992119) has the molecular formula C24H30ClN2O+ and a molecular weight of 397.97 g/mol. Its IUPAC name is 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline.

Molecular Properties

Compound Name4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
PubChem CID58992119
Molecular FormulaC24H30ClN2O+
Molecular Weight397.97 g/mol
Exact Mass397.20
IUPAC Name4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)C)c(OC)c1
InChIInChI=1S/C24H30ClN2O/c1-7-27(8-2)19-12-9-17(22(16-19)28-6)10-14-23-24(3,4)20-15-18(25)11-13-21(20)26(23)5/h9-16H,7-8H2,1-6H3/q+1
InChIKeyGRKMACJWRMQLRA-UHFFFAOYSA-N
XLogP5.91
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The IUPAC name of 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline (CID 58992119) is 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline.
What is the SMILES notation for 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The canonical SMILES for 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)C)c(OC)c1.
What is the InChIKey of 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The InChIKey is GRKMACJWRMQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN2O/c1-7-27(8-2)19-12-9-17(22(16-19)28-6)10-14-23-24(3,4)20-15-18(25)11-13-21(20)26(23)5/h9-16H,7-8H2,1-6H3/q+1.
What are the key properties of 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline has a molecular weight of 397.97 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline is sourced from PubChem (CID 58992119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).