6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid

C38H49F2N2O11S3+ — CID 59422474

IUPAC6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C38H48F2N2O11S3/c1-37(2)33(42(20-10-5-8-16-35(43)44)32-25-27(39)24-30(40)36(32)37)14-6-4-7-15-34-38(3,19-9-12-22-55(46,47)48)29-26-28(54-53-52-45)17-18-31(29)41(34)21-11-13-23-56(49,50)51/h4,6-7,14-15,17-18,24-26H,5,8-13,16,19-23H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51)/p+1
InChIKeyBBWDIGBHKIKEAF-UHFFFAOYSA-O
MW844.01 g/mol
LogP7.91
Rot. Bonds22

About 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid

6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (PubChem CID 59422474) has the molecular formula C38H49F2N2O11S3+ and a molecular weight of 844.01 g/mol. Its IUPAC name is 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
PubChem CID59422474
Molecular FormulaC38H49F2N2O11S3+
Molecular Weight844.01 g/mol
Exact Mass843.25
IUPAC Name6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C38H48F2N2O11S3/c1-37(2)33(42(20-10-5-8-16-35(43)44)32-25-27(39)24-30(40)36(32)37)14-6-4-7-15-34-38(3,19-9-12-22-55(46,47)48)29-26-28(54-53-52-45)17-18-31(29)41(34)21-11-13-23-56(49,50)51/h4,6-7,14-15,17-18,24-26H,5,8-13,16,19-23H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51)/p+1
InChIKeyBBWDIGBHKIKEAF-UHFFFAOYSA-O
XLogP7.91
TPSA190.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.01
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
Cy5 NHS Ester
CID 126969923
2-{(1e,3z,5e,7e)-7-[3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-1,3-Dihydro-2h-Indol-2-Ylidene]-4-Methylhepta-1,3,5-Trien-1-Yl}-3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-3h-Indolium
CID 10123544
Cy7 dye
CID 44140616
Tetrasulfocyanine acid
CID 136234288
Potassium;2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 4179816
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
Potassium 2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 50911994
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
Cyanine 3 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt 85%
CID 163284995

Frequently Asked Questions

What is the IUPAC name of 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (CID 59422474) is 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21.
What is the InChIKey of 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The InChIKey is BBWDIGBHKIKEAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48F2N2O11S3/c1-37(2)33(42(20-10-5-8-16-35(43)44)32-25-27(39)24-30(40)36(32)37)14-6-4-7-15-34-38(3,19-9-12-22-55(46,47)48)29-26-28(54-53-52-45)17-18-31(29)41(34)21-11-13-23-56(49,50)51/h4,6-7,14-15,17-18,24-26H,5,8-13,16,19-23H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51)/p+1.
What are the key properties of 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 844.01 g/mol, XLogP of 7.91, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,6-difluoro-3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 59422474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).