2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C24H29N2O2+ — CID 177251072

IUPAC2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)cc1
InChIInChI=1S/C24H28N2O2/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-24(3,4)20-16-18(23(27)28)11-14-21(20)25(22)5/h8-16H,6-7H2,1-5H3/p+1
InChIKeyGVLOUZJXZPJXBZ-UHFFFAOYSA-O
MW377.51 g/mol
LogP4.95
Rot. Bonds6

About 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 177251072) has the molecular formula C24H29N2O2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID177251072
Molecular FormulaC24H29N2O2+
Molecular Weight377.51 g/mol
Exact Mass377.22
IUPAC Name2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)cc1
InChIInChI=1S/C24H28N2O2/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-24(3,4)20-16-18(23(27)28)11-14-21(20)25(22)5/h8-16H,6-7H2,1-5H3/p+1
InChIKeyGVLOUZJXZPJXBZ-UHFFFAOYSA-O
XLogP4.95
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
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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Related Compounds

methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
CID 59595263
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-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide
CID 89199903
1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
CID 59595481

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 177251072) is 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is CCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)cc1.
What is the InChIKey of 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is GVLOUZJXZPJXBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O2/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-24(3,4)20-16-18(23(27)28)11-14-21(20)25(22)5/h8-16H,6-7H2,1-5H3/p+1.
What are the key properties of 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 377.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 177251072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).