6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid

C41H53F4N2O14S4+ — CID 59422451

IUPAC6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H52F4N2O14S4/c1-40(20-8-4-7-17-33(48)49)29-27-28(62-61-60-50)18-19-30(29)46(22-10-13-25-64(54,55)56)31(40)15-5-3-6-16-32-41(2,21-9-12-24-63(51,52)53)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-65(57,58)59/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59)/p+1
InChIKeyROPIAHSWCBKITH-UHFFFAOYSA-O
MW1002.13 g/mol
LogP8.23
Rot. Bonds27

About 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid

6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid (PubChem CID 59422451) has the molecular formula C41H53F4N2O14S4+ and a molecular weight of 1002.13 g/mol. Its IUPAC name is 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid
PubChem CID59422451
Molecular FormulaC41H53F4N2O14S4+
Molecular Weight1002.13 g/mol
Exact Mass1001.23
IUPAC Name6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H52F4N2O14S4/c1-40(20-8-4-7-17-33(48)49)29-27-28(62-61-60-50)18-19-30(29)46(22-10-13-25-64(54,55)56)31(40)15-5-3-6-16-32-41(2,21-9-12-24-63(51,52)53)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-65(57,58)59/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59)/p+1
InChIKeyROPIAHSWCBKITH-UHFFFAOYSA-O
XLogP8.23
TPSA245.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.13
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid (CID 59422451) is 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(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)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid?
The InChIKey is ROPIAHSWCBKITH-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H52F4N2O14S4/c1-40(20-8-4-7-17-33(48)49)29-27-28(62-61-60-50)18-19-30(29)46(22-10-13-25-64(54,55)56)31(40)15-5-3-6-16-32-41(2,21-9-12-24-63(51,52)53)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-65(57,58)59/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59)/p+1.
What are the key properties of 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid?
6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid has a molecular weight of 1002.13 g/mol, XLogP of 8.23, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-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]-5-(trioxidanylsulfanyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 59422451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).