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

C22H28F6NO5S+ — CID 16718311

IUPAC6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C22H27F6NO5S/c1-14-20(2,9-5-3-4-8-18(30)31)19-16(22(26,27)28)12-15(21(23,24)25)13-17(19)29(14)10-6-7-11-35(32,33)34/h12-13H,3-11H2,1-2H3,(H-,30,31,32,33,34)/p+1
InChIKeyVEOCHGGTTQOPQI-UHFFFAOYSA-O
MW532.52 g/mol
LogP5.80
Rot. Bonds11

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

6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 16718311) has the molecular formula C22H28F6NO5S+ and a molecular weight of 532.52 g/mol. Its IUPAC name is 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
PubChem CID16718311
Molecular FormulaC22H28F6NO5S+
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Name6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C22H27F6NO5S/c1-14-20(2,9-5-3-4-8-18(30)31)19-16(22(26,27)28)12-15(21(23,24)25)13-17(19)29(14)10-6-7-11-35(32,33)34/h12-13H,3-11H2,1-2H3,(H-,30,31,32,33,34)/p+1
InChIKeyVEOCHGGTTQOPQI-UHFFFAOYSA-O
XLogP5.80
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.80
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-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (CID 16718311) is 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is CC1=[N+](CCCCS(=O)(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The InChIKey is VEOCHGGTTQOPQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27F6NO5S/c1-14-20(2,9-5-3-4-8-18(30)31)19-16(22(26,27)28)12-15(21(23,24)25)13-17(19)29(14)10-6-7-11-35(32,33)34/h12-13H,3-11H2,1-2H3,(H-,30,31,32,33,34)/p+1.
What are the key properties of 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 532.52 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-dimethyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 16718311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).