6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid

C18H26NO5S+ — CID 87281775

IUPAC6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
SMILESCC[N+]1=C(C)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H25NO5S/c1-4-19-13(2)18(3,11-7-5-6-8-17(20)21)15-12-14(25(22,23)24)9-10-16(15)19/h9-10,12H,4-8,11H2,1-3H3,(H-,20,21,22,23,24)/p+1
InChIKeyNUSQVIHAZGFJOK-UHFFFAOYSA-O
MW368.48 g/mol
LogP3.36
Rot. Bonds8

About 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid

6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid (PubChem CID 87281775) has the molecular formula C18H26NO5S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
PubChem CID87281775
Molecular FormulaC18H26NO5S+
Molecular Weight368.48 g/mol
Exact Mass368.15
IUPAC Name6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
SMILESCC[N+]1=C(C)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H25NO5S/c1-4-19-13(2)18(3,11-7-5-6-8-17(20)21)15-12-14(25(22,23)24)9-10-16(15)19/h9-10,12H,4-8,11H2,1-3H3,(H-,20,21,22,23,24)/p+1
InChIKeyNUSQVIHAZGFJOK-UHFFFAOYSA-O
XLogP3.36
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.36
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'}

Analyze 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
CID 87293189
CID 87293189
6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid
CID 76652540
1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid
CID 88957746
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid (CID 87281775) is 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid is CC[N+]1=C(C)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid?
The InChIKey is NUSQVIHAZGFJOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25NO5S/c1-4-19-13(2)18(3,11-7-5-6-8-17(20)21)15-12-14(25(22,23)24)9-10-16(15)19/h9-10,12H,4-8,11H2,1-3H3,(H-,20,21,22,23,24)/p+1.
What are the key properties of 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid?
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid is sourced from PubChem (CID 87281775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).