3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium

C28H31N3O2S+2 — CID 2138479

IUPAC3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2
InChIKeyGDMLASFGTSDKEU-UHFFFAOYSA-P
MW473.64 g/mol
LogP2.95
Rot. Bonds6

About 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium

3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium (PubChem CID 2138479) has the molecular formula C28H31N3O2S+2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
PubChem CID2138479
Molecular FormulaC28H31N3O2S+2
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2
InChIKeyGDMLASFGTSDKEU-UHFFFAOYSA-P
XLogP2.95
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium (CID 2138479) is 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium is CCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The InChIKey is GDMLASFGTSDKEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2.
What are the key properties of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium has a molecular weight of 473.64 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium is sourced from PubChem (CID 2138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).