2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate

C20H25NO3S — CID 168800235

IUPAC2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
SMILESCC[N+]1=C(C(C)(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cccc21
InChIInChI=1S/C20H25NO3S/c1-7-21-15-12-11-13-14(9-8-10-16(13)25(22,23)24)17(15)20(5,6)18(21)19(2,3)4/h8-12H,7H2,1-6H3
InChIKeyOHLMFOCYFOBVLR-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.19
Rot. Bonds2

About 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate

2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate (PubChem CID 168800235) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

Compound Name2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
PubChem CID168800235
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
SMILESCC[N+]1=C(C(C)(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cccc21
InChIInChI=1S/C20H25NO3S/c1-7-21-15-12-11-13-14(9-8-10-16(13)25(22,23)24)17(15)20(5,6)18(21)19(2,3)4/h8-12H,7H2,1-6H3
InChIKeyOHLMFOCYFOBVLR-UHFFFAOYSA-N
XLogP4.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.19
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'}

Analyze 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?
The IUPAC name of 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate (CID 168800235) is 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate.
What is the SMILES notation for 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?
The canonical SMILES for 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate is CC[N+]1=C(C(C)(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cccc21.
What is the InChIKey of 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?
The InChIKey is OHLMFOCYFOBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-7-21-15-12-11-13-14(9-8-10-16(13)25(22,23)24)17(15)20(5,6)18(21)19(2,3)4/h8-12H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate?
2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 359.49 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 168800235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).