3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid

C20H24NO5S+ — CID 53260754

IUPAC3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
SMILESCCOC(=O)CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C20H23NO5S/c1-5-26-18(22)11-12-21-13(2)20(3,4)19-15-7-6-8-17(27(23,24)25)14(15)9-10-16(19)21/h6-10H,5,11-12H2,1-4H3/p+1
InChIKeyILRZPMWAMBMOPG-UHFFFAOYSA-O
MW390.48 g/mol
LogP3.44
Rot. Bonds5

About 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid

3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (PubChem CID 53260754) has the molecular formula C20H24NO5S+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
PubChem CID53260754
Molecular FormulaC20H24NO5S+
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
SMILESCCOC(=O)CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C20H23NO5S/c1-5-26-18(22)11-12-21-13(2)20(3,4)19-15-7-6-8-17(27(23,24)25)14(15)9-10-16(19)21/h6-10H,5,11-12H2,1-4H3/p+1
InChIKeyILRZPMWAMBMOPG-UHFFFAOYSA-O
XLogP3.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The IUPAC name of 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (CID 53260754) is 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.
What is the SMILES notation for 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The canonical SMILES for 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is CCOC(=O)CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21.
What is the InChIKey of 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The InChIKey is ILRZPMWAMBMOPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23NO5S/c1-5-26-18(22)11-12-21-13(2)20(3,4)19-15-7-6-8-17(27(23,24)25)14(15)9-10-16(19)21/h6-10H,5,11-12H2,1-4H3/p+1.
What are the key properties of 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid has a molecular weight of 390.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is sourced from PubChem (CID 53260754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).