3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate

C17H25NO3S — CID 59866370

IUPAC3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C)cc21
InChIInChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFEMVADIJNYRVDP-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.11
Rot. Bonds6

About 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate

3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 59866370) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
PubChem CID59866370
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C)cc21
InChIInChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFEMVADIJNYRVDP-UHFFFAOYSA-N
XLogP3.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 59866371
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
CID 158490347
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 163538804
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
CID 87185957
3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
CID 3146436
3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate
CID 102438115
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate (CID 59866370) is 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate is CCC1(CC)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C)cc21.
What is the InChIKey of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is FEMVADIJNYRVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate?
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 323.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 59866370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).