1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid

C17H24NO4S+ — CID 88957746

IUPAC1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC=O
InChIInChI=1S/C17H23NO4S/c1-13-17(2,10-6-4-5-7-11-19)15-12-14(23(20,21)22)8-9-16(15)18(13)3/h8-9,11-12H,4-7,10H2,1-3H3/p+1
InChIKeyXVGOQNXOOHJKLP-UHFFFAOYSA-O
MW338.45 g/mol
LogP3.09
Rot. Bonds7

About 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid

1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid (PubChem CID 88957746) has the molecular formula C17H24NO4S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid
PubChem CID88957746
Molecular FormulaC17H24NO4S+
Molecular Weight338.45 g/mol
Exact Mass338.14
IUPAC Name1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC=O
InChIInChI=1S/C17H23NO4S/c1-13-17(2,10-6-4-5-7-11-19)15-12-14(23(20,21)22)8-9-16(15)18(13)3/h8-9,11-12H,4-7,10H2,1-3H3/p+1
InChIKeyXVGOQNXOOHJKLP-UHFFFAOYSA-O
XLogP3.09
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
CID 87293189
CID 87293189
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 73438051
(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
CID 58915156
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
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 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid (CID 88957746) is 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid is CC1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC=O.
What is the InChIKey of 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid?
The InChIKey is XVGOQNXOOHJKLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO4S/c1-13-17(2,10-6-4-5-7-11-19)15-12-14(23(20,21)22)8-9-16(15)18(13)3/h8-9,11-12H,4-7,10H2,1-3H3/p+1.
What are the key properties of 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid?
1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid has a molecular weight of 338.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 88957746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).