ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate

C33H41N2O3+ — CID 172539349

IUPACethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate
SMILESC=CCC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(CCCCCC(=O)OCC)c2ccccc21
InChIInChI=1S/C33H41N2O3/c1-5-7-25-35-30-21-14-13-20-29(30)33(4,24-16-9-12-23-32(37)38-6-2)31(35)22-15-17-26-34(27(3)36)28-18-10-8-11-19-28/h5,8,10-11,13-15,17-22,26H,1,6-7,9,12,16,23-25H2,2-4H3/q+1
InChIKeyMHXWOQNOQMPVBT-UHFFFAOYSA-N
MW513.70 g/mol
LogP7.26
Rot. Bonds14

About ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate

ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate (PubChem CID 172539349) has the molecular formula C33H41N2O3+ and a molecular weight of 513.70 g/mol. Its IUPAC name is ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate
PubChem CID172539349
Molecular FormulaC33H41N2O3+
Molecular Weight513.70 g/mol
Exact Mass513.31
IUPAC Nameethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate
SMILESC=CCC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(CCCCCC(=O)OCC)c2ccccc21
InChIInChI=1S/C33H41N2O3/c1-5-7-25-35-30-21-14-13-20-29(30)33(4,24-16-9-12-23-32(37)38-6-2)31(35)22-15-17-26-34(27(3)36)28-18-10-8-11-19-28/h5,8,10-11,13-15,17-22,26H,1,6-7,9,12,16,23-25H2,2-4H3/q+1
InChIKeyMHXWOQNOQMPVBT-UHFFFAOYSA-N
XLogP7.26
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
CID 72579175
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid
CID 90396134
4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
CID 123298654
ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
CID 46204578
4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid
CID 123900661
5-(1-ethenyl-2,3-dimethylindol-1-ium-3-yl)pentanoic acid iodide
CID 25119503
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate?
The IUPAC name of ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate (CID 172539349) is ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate is C=CCC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(CCCCCC(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate?
The InChIKey is MHXWOQNOQMPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N2O3/c1-5-7-25-35-30-21-14-13-20-29(30)33(4,24-16-9-12-23-32(37)38-6-2)31(35)22-15-17-26-34(27(3)36)28-18-10-8-11-19-28/h5,8,10-11,13-15,17-22,26H,1,6-7,9,12,16,23-25H2,2-4H3/q+1.
What are the key properties of ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate?
ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate has a molecular weight of 513.70 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-but-3-enyl-3-methylindol-1-ium-3-yl]hexanoate is sourced from PubChem (CID 172539349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).