3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid

C16H24NO3S+ — CID 147781171

IUPAC3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2)13(3)17(11-8-12-21(18,19)20)15-10-7-6-9-14(15)16/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyRBKZLPBPDJUEFK-UHFFFAOYSA-O
MW310.44 g/mol
LogP3.14
Rot. Bonds6

About 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid

3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 147781171) has the molecular formula C16H24NO3S+ and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID147781171
Molecular FormulaC16H24NO3S+
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2)13(3)17(11-8-12-21(18,19)20)15-10-7-6-9-14(15)16/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyRBKZLPBPDJUEFK-UHFFFAOYSA-O
XLogP3.14
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
CID 139451051
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid (CID 147781171) is 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid is CCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is RBKZLPBPDJUEFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO3S/c1-4-16(5-2)13(3)17(11-8-12-21(18,19)20)15-10-7-6-9-14(15)16/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1.
What are the key properties of 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid?
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 310.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 147781171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).