6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid

C42H51F8N2O11S3+ — CID 11999144

IUPAC6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H50F8N2O11S3/c1-40(18-8-4-7-17-32(53)54)30(51(20-10-13-23-65(58,59)60)29-26-27(43)25-28(33(29)40)42(48,49)50)15-5-3-6-16-31-41(2,19-9-12-22-64(55,56)57)34-35(44)36(45)37(46)38(47)39(34)52(31)21-11-14-24-66(61,62)63/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,53,54,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyUPQAFFFKPVIRMW-UHFFFAOYSA-O
MW1008.06 g/mol
LogP8.96
Rot. Bonds24

About 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid

6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid (PubChem CID 11999144) has the molecular formula C42H51F8N2O11S3+ and a molecular weight of 1008.06 g/mol. Its IUPAC name is 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid
PubChem CID11999144
Molecular FormulaC42H51F8N2O11S3+
Molecular Weight1008.06 g/mol
Exact Mass1007.25
IUPAC Name6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H50F8N2O11S3/c1-40(18-8-4-7-17-32(53)54)30(51(20-10-13-23-65(58,59)60)29-26-27(43)25-28(33(29)40)42(48,49)50)15-5-3-6-16-31-41(2,19-9-12-22-64(55,56)57)34-35(44)36(45)37(46)38(47)39(34)52(31)21-11-14-24-66(61,62)63/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,53,54,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyUPQAFFFKPVIRMW-UHFFFAOYSA-O
XLogP8.96
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.06
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid (CID 11999144) is 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The InChIKey is UPQAFFFKPVIRMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50F8N2O11S3/c1-40(18-8-4-7-17-32(53)54)30(51(20-10-13-23-65(58,59)60)29-26-27(43)25-28(33(29)40)42(48,49)50)15-5-3-6-16-31-41(2,19-9-12-22-64(55,56)57)34-35(44)36(45)37(46)38(47)39(34)52(31)21-11-14-24-66(61,62)63/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,53,54,55,56,57,58,59,60,61,62,63)/p+1.
What are the key properties of 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid has a molecular weight of 1008.06 g/mol, XLogP of 8.96, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-6-fluoro-3-methyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4-(trifluoromethyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 11999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).