2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate

C24H28N2O5S — CID 56766056

IUPAC2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C24H28N2O5S/c1-24(2)20-17-19(32(29,30)31)12-13-21(20)26(16-8-4-7-11-23(27)28)22(24)14-15-25-18-9-5-3-6-10-18/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyYUHQTCLZYKFOOX-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.24
Rot. Bonds10

About 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate

2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 56766056) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID56766056
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C24H28N2O5S/c1-24(2)20-17-19(32(29,30)31)12-13-21(20)26(16-8-4-7-11-23(27)28)22(24)14-15-25-18-9-5-3-6-10-18/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyYUHQTCLZYKFOOX-UHFFFAOYSA-N
XLogP4.24
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
C31H38N2O8S2
CID 176447594
6-(2,3,3-Trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
CID 13008016
CypHer5
CID 44140615

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate (CID 56766056) is 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate is CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is YUHQTCLZYKFOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-24(2)20-17-19(32(29,30)31)12-13-21(20)26(16-8-4-7-11-23(27)28)22(24)14-15-25-18-9-5-3-6-10-18/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 456.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 56766056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).