4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

C18H26F2NO6S2+ — CID 59422450

IUPAC4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C18H25F2NO6S2/c1-13-18(2,7-3-5-9-28(22,23)24)17-15(20)11-14(19)12-16(17)21(13)8-4-6-10-29(25,26)27/h11-12H,3-10H2,1-2H3,(H-,22,23,24,25,26,27)/p+1
InChIKeyCSMYHTXIAFCIBI-UHFFFAOYSA-O
MW454.54 g/mol
LogP3.07
Rot. Bonds10

About 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59422450) has the molecular formula C18H26F2NO6S2+ and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
PubChem CID59422450
Molecular FormulaC18H26F2NO6S2+
Molecular Weight454.54 g/mol
Exact Mass454.12
IUPAC Name4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C18H25F2NO6S2/c1-13-18(2,7-3-5-9-28(22,23)24)17-15(20)11-14(19)12-16(17)21(13)8-4-6-10-29(25,26)27/h11-12H,3-10H2,1-2H3,(H-,22,23,24,25,26,27)/p+1
InChIKeyCSMYHTXIAFCIBI-UHFFFAOYSA-O
XLogP3.07
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 143619358
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 172819480
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
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
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
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (CID 59422450) is 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is CC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is CSMYHTXIAFCIBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25F2NO6S2/c1-13-18(2,7-3-5-9-28(22,23)24)17-15(20)11-14(19)12-16(17)21(13)8-4-6-10-29(25,26)27/h11-12H,3-10H2,1-2H3,(H-,22,23,24,25,26,27)/p+1.
What are the key properties of 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 454.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59422450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).