6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

C40H50F3N2O8S2+ — CID 143619378

IUPAC6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCOS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(C)c(C)c(F)c3C2(C)CCCCS(=O)(=O)O)ccc2cc(F)ccc21
InChIInChI=1S/C40H49F3N2O8S2/c1-28-29(2)38(43)39-36(37(28)42)40(3,22-10-13-25-54(48,49)50)34(45(39)24-11-6-9-17-35(46)47)16-8-5-7-15-32-20-18-30-27-31(41)19-21-33(30)44(32)23-12-14-26-55(51,52)53-4/h5,7-8,15-16,18-21,27H,6,9-14,17,22-26H2,1-4H3,(H-,46,47,48,49,50)/p+1
InChIKeyVQIDNIMGAMPKJQ-UHFFFAOYSA-O
MW807.97 g/mol
LogP7.85
Rot. Bonds20

About 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (PubChem CID 143619378) has the molecular formula C40H50F3N2O8S2+ and a molecular weight of 807.97 g/mol. Its IUPAC name is 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
PubChem CID143619378
Molecular FormulaC40H50F3N2O8S2+
Molecular Weight807.97 g/mol
Exact Mass807.30
IUPAC Name6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCOS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(C)c(C)c(F)c3C2(C)CCCCS(=O)(=O)O)ccc2cc(F)ccc21
InChIInChI=1S/C40H49F3N2O8S2/c1-28-29(2)38(43)39-36(37(28)42)40(3,22-10-13-25-54(48,49)50)34(45(39)24-11-6-9-17-35(46)47)16-8-5-7-15-32-20-18-30-27-31(41)19-21-33(30)44(32)23-12-14-26-55(51,52)53-4/h5,7-8,15-16,18-21,27H,6,9-14,17,22-26H2,1-4H3,(H-,46,47,48,49,50)/p+1
InChIKeyVQIDNIMGAMPKJQ-UHFFFAOYSA-O
XLogP7.85
TPSA142.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid with MolForge

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Related Compounds

pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 143619380
4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 72528550
4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-5-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 72528556
6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
CID 24993403
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 73173780
6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 73173852
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998913
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
CID 73173818
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795
3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
CID 59147948
2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
CID 140655693
5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
CID 25121255

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (CID 143619378) is 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is COS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(C)c(C)c(F)c3C2(C)CCCCS(=O)(=O)O)ccc2cc(F)ccc21.
What is the InChIKey of 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The InChIKey is VQIDNIMGAMPKJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49F3N2O8S2/c1-28-29(2)38(43)39-36(37(28)42)40(3,22-10-13-25-54(48,49)50)34(45(39)24-11-6-9-17-35(46)47)16-8-5-7-15-32-20-18-30-27-31(41)19-21-33(30)44(32)23-12-14-26-55(51,52)53-4/h5,7-8,15-16,18-21,27H,6,9-14,17,22-26H2,1-4H3,(H-,46,47,48,49,50)/p+1.
What are the key properties of 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid has a molecular weight of 807.97 g/mol, XLogP of 7.85, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is sourced from PubChem (CID 143619378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).