6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C24H29N2O5S+ — CID 56766057

IUPAC6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
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)/p+1
InChIKeyYUHQTCLZYKFOOX-UHFFFAOYSA-O
MW457.57 g/mol
LogP4.58
Rot. Bonds10

About 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 56766057) has the molecular formula C24H29N2O5S+ and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID56766057
Molecular FormulaC24H29N2O5S+
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
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)/p+1
InChIKeyYUHQTCLZYKFOOX-UHFFFAOYSA-O
XLogP4.58
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid with MolForge

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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
(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
Cy7 dye
CID 44140616
6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 56969991

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 56766057) is 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is YUHQTCLZYKFOOX-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 56766057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).