4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate

C15H21NO3S — CID 10447232

IUPAC4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyXTNXDHCAMPMVRG-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.41
Rot. Bonds5

About 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate

4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate (PubChem CID 10447232) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate
PubChem CID10447232
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyXTNXDHCAMPMVRG-UHFFFAOYSA-N
XLogP2.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate (CID 10447232) is 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C.
What is the InChIKey of 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is XTNXDHCAMPMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate?
4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 295.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 10447232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).