6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

C22H32F2NO5S+ — CID 143619358

IUPAC6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2c(F)c(C)c(C)c(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C22H31F2NO5S/c1-14-15(2)20(24)21-18(19(14)23)22(4,11-7-9-13-31(28,29)30)16(3)25(21)12-8-5-6-10-17(26)27/h5-13H2,1-4H3,(H-,26,27,28,29,30)/p+1
InChIKeyZTTGSTQEJCDFBQ-UHFFFAOYSA-O
MW460.56 g/mol
LogP4.66
Rot. Bonds11

About 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 143619358) has the molecular formula C22H32F2NO5S+ and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID143619358
Molecular FormulaC22H32F2NO5S+
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2c(F)c(C)c(C)c(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C22H31F2NO5S/c1-14-15(2)20(24)21-18(19(14)23)22(4,11-7-9-13-31(28,29)30)16(3)25(21)12-8-5-6-10-17(26)27/h5-13H2,1-4H3,(H-,26,27,28,29,30)/p+1
InChIKeyZTTGSTQEJCDFBQ-UHFFFAOYSA-O
XLogP4.66
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
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-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid
CID 68810668
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
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
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
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

Frequently Asked Questions

What is the IUPAC name of 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 143619358) is 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2c(F)c(C)c(C)c(F)c2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is ZTTGSTQEJCDFBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31F2NO5S/c1-14-15(2)20(24)21-18(19(14)23)22(4,11-7-9-13-31(28,29)30)16(3)25(21)12-8-5-6-10-17(26)27/h5-13H2,1-4H3,(H-,26,27,28,29,30)/p+1.
What are the key properties of 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 460.56 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 143619358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).