1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium

C25H29N3O5S — CID 67204469

IUPAC1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
SMILESCCOCc1nc2c[n+]([O-])c3ccccc3c2n1CC(C)(C)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-4-32-17-23-26-21-16-28(29)22-13-9-8-12-20(22)24(21)27(23)18-25(2,3)33-14-15-34(30,31)19-10-6-5-7-11-19/h5-13,16H,4,14-15,17-18H2,1-3H3
InChIKeyJPZFRTCRHRIQTD-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.63
Rot. Bonds10

About 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium

1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium (PubChem CID 67204469) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium.

Molecular Properties

Compound Name1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
PubChem CID67204469
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
SMILESCCOCc1nc2c[n+]([O-])c3ccccc3c2n1CC(C)(C)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-4-32-17-23-26-21-16-28(29)22-13-9-8-12-20(22)24(21)27(23)18-25(2,3)33-14-15-34(30,31)19-10-6-5-7-11-19/h5-13,16H,4,14-15,17-18H2,1-3H3
InChIKeyJPZFRTCRHRIQTD-UHFFFAOYSA-N
XLogP3.63
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium?
The IUPAC name of 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium (CID 67204469) is 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium.
What is the SMILES notation for 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium?
The canonical SMILES for 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium is CCOCc1nc2c[n+]([O-])c3ccccc3c2n1CC(C)(C)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium?
The InChIKey is JPZFRTCRHRIQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-32-17-23-26-21-16-28(29)22-13-9-8-12-20(22)24(21)27(23)18-25(2,3)33-14-15-34(30,31)19-10-6-5-7-11-19/h5-13,16H,4,14-15,17-18H2,1-3H3.
What are the key properties of 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium?
1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium has a molecular weight of 483.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium is sourced from PubChem (CID 67204469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).