4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate

C22H27F6NO5S — CID 16718310

IUPAC4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
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)
InChIKeyVEOCHGGTTQOPQI-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.46
Rot. Bonds11

About 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate

4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 16718310) has the molecular formula C22H27F6NO5S and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
PubChem CID16718310
Molecular FormulaC22H27F6NO5S
Molecular Weight531.52 g/mol
Exact Mass531.15
IUPAC Name4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
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)
InChIKeyVEOCHGGTTQOPQI-UHFFFAOYSA-N
XLogP5.46
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
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'}

Analyze 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate with MolForge

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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
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
CID 87185957
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
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 143619358
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate (CID 16718310) is 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate 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 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is VEOCHGGTTQOPQI-UHFFFAOYSA-N. 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).
What are the key properties of 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 531.52 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 16718310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).