4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid

C38H47N2O5S+ — CID 166490825

IUPAC4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid
SMILESCCOC(=O)CCC[n+]1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c1C(C)C(C)=C(/C=C/C=C/N(c1ccccc1)C(C)C)C2(C)C
InChIInChI=1S/C38H46N2O5S/c1-8-45-36(41)18-14-23-39-26-31(30-19-21-33(22-20-30)46(42,43)44)25-35-37(39)29(5)28(4)34(38(35,6)7)17-12-13-24-40(27(2)3)32-15-10-9-11-16-32/h9-13,15-17,19-22,24-27,29H,8,14,18,23H2,1-7H3/p+1/b17-12+,24-13+
InChIKeyAVWNOHCIWUSEPM-CMTUKCOLSA-O
MW643.87 g/mol
LogP7.93
Rot. Bonds12

About 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid

4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid (PubChem CID 166490825) has the molecular formula C38H47N2O5S+ and a molecular weight of 643.87 g/mol. Its IUPAC name is 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid
PubChem CID166490825
Molecular FormulaC38H47N2O5S+
Molecular Weight643.87 g/mol
Exact Mass643.32
IUPAC Name4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid
SMILESCCOC(=O)CCC[n+]1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c1C(C)C(C)=C(/C=C/C=C/N(c1ccccc1)C(C)C)C2(C)C
InChIInChI=1S/C38H46N2O5S/c1-8-45-36(41)18-14-23-39-26-31(30-19-21-33(22-20-30)46(42,43)44)25-35-37(39)29(5)28(4)34(38(35,6)7)17-12-13-24-40(27(2)3)32-15-10-9-11-16-32/h9-13,15-17,19-22,24-27,29H,8,14,18,23H2,1-7H3/p+1/b17-12+,24-13+
InChIKeyAVWNOHCIWUSEPM-CMTUKCOLSA-O
XLogP7.93
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid with MolForge

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Related Compounds

ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate
CID 59035398
7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
CID 139945209
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
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
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
ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
CID 10712440
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
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
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid (CID 166490825) is 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid is CCOC(=O)CCC[n+]1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c1C(C)C(C)=C(/C=C/C=C/N(c1ccccc1)C(C)C)C2(C)C.
What is the InChIKey of 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid?
The InChIKey is AVWNOHCIWUSEPM-CMTUKCOLSA-O. The full InChI is InChI=1S/C38H46N2O5S/c1-8-45-36(41)18-14-23-39-26-31(30-19-21-33(22-20-30)46(42,43)44)25-35-37(39)29(5)28(4)34(38(35,6)7)17-12-13-24-40(27(2)3)32-15-10-9-11-16-32/h9-13,15-17,19-22,24-27,29H,8,14,18,23H2,1-7H3/p+1/b17-12+,24-13+.
What are the key properties of 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid?
4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid has a molecular weight of 643.87 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid is sourced from PubChem (CID 166490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).