1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate

C15H21NO3S — CID 23283828

IUPAC1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C15H21NO3S/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16/h7-8,10H,5-6,9H2,1-4H3
InChIKeyDXADFBPLSJYMCF-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.79
Rot. Bonds4

About 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate

1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 23283828) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID23283828
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C15H21NO3S/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16/h7-8,10H,5-6,9H2,1-4H3
InChIKeyDXADFBPLSJYMCF-UHFFFAOYSA-N
XLogP2.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate?
The IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate (CID 23283828) is 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate is CCCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is DXADFBPLSJYMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate?
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 295.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 23283828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).