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

C29H40N3O7S+ — CID 86589125

IUPAC2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.C[N+](C)(C)CC(=O)O
InChIInChI=1S/C24H28N2O5S.C5H11NO2/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;1-6(2,3)4-5(7)8/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31);4H2,1-3H3/p+1
InChIKeyUHUZSFJZMXCCAP-UHFFFAOYSA-O
MW574.72 g/mol
LogP4.01
Rot. Bonds12

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

2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium (PubChem CID 86589125) has the molecular formula C29H40N3O7S+ and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
PubChem CID86589125
Molecular FormulaC29H40N3O7S+
Molecular Weight574.72 g/mol
Exact Mass574.26
IUPAC Name2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.C[N+](C)(C)CC(=O)O
InChIInChI=1S/C24H28N2O5S.C5H11NO2/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;1-6(2,3)4-5(7)8/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31);4H2,1-3H3/p+1
InChIKeyUHUZSFJZMXCCAP-UHFFFAOYSA-O
XLogP4.01
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
CID 4520054
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 89118531
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium?
The IUPAC name of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium (CID 86589125) is 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium.
What is the SMILES notation for 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium?
The canonical SMILES for 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium is CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.C[N+](C)(C)CC(=O)O.
What is the InChIKey of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium?
The InChIKey is UHUZSFJZMXCCAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O5S.C5H11NO2/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;1-6(2,3)4-5(7)8/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3,(H2,27,28,29,30,31);4H2,1-3H3/p+1.
What are the key properties of 2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium?
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium has a molecular weight of 574.72 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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;carboxymethyl(trimethyl)azanium is sourced from PubChem (CID 86589125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).