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

C20H28F2NO5S+ — CID 16718309

IUPAC6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28)/p+1
InChIKeyDVXIBAZFYUANHP-UHFFFAOYSA-O
MW432.51 g/mol
LogP4.04
Rot. Bonds11

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

6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 16718309) has the molecular formula C20H28F2NO5S+ and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID16718309
Molecular FormulaC20H28F2NO5S+
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28)/p+1
InChIKeyDVXIBAZFYUANHP-UHFFFAOYSA-O
XLogP4.04
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 16718309) is 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is DVXIBAZFYUANHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28)/p+1.
What are the key properties of 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 432.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,6-difluoro-2,3-dimethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 16718309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).