6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C28H33N2O6S+ — CID 51715446

IUPAC6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC(=O)N(C=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c1-21(31)29(22-12-6-4-7-13-22)18-11-9-14-26-28(2,3)24-20-23(37(34,35)36)16-17-25(24)30(26)19-10-5-8-15-27(32)33/h4,6-7,9,11-14,16-18,20H,5,8,10,15,19H2,1-3H3,(H-,32,33,34,35,36)/p+1
InChIKeyLXCWKZCJNWGDFP-UHFFFAOYSA-O
MW525.65 g/mol
LogP5.08
Rot. Bonds11

About 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 51715446) has the molecular formula C28H33N2O6S+ and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID51715446
Molecular FormulaC28H33N2O6S+
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC(=O)N(C=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c1-21(31)29(22-12-6-4-7-13-22)18-11-9-14-26-28(2,3)24-20-23(37(34,35)36)16-17-25(24)30(26)19-10-5-8-15-27(32)33/h4,6-7,9,11-14,16-18,20H,5,8,10,15,19H2,1-3H3,(H-,32,33,34,35,36)/p+1
InChIKeyLXCWKZCJNWGDFP-UHFFFAOYSA-O
XLogP5.08
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
Cy5 NHS Ester
CID 126969923
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
1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 4188040

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 51715446) is 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CC(=O)N(C=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccccc1.
What is the InChIKey of 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is LXCWKZCJNWGDFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O6S/c1-21(31)29(22-12-6-4-7-13-22)18-11-9-14-26-28(2,3)24-20-23(37(34,35)36)16-17-25(24)30(26)19-10-5-8-15-27(32)33/h4,6-7,9,11-14,16-18,20H,5,8,10,15,19H2,1-3H3,(H-,32,33,34,35,36)/p+1.
What are the key properties of 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 525.65 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 51715446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).