4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium

C23H29N3O2S+2 — CID 2140979

IUPAC4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCC[NH+]1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)c[nH+]c3ccc(C)cc23)CC1
InChIInChI=1S/C23H27N3O2S/c1-4-25-11-13-26(14-12-25)23-20-15-18(3)7-10-21(20)24-16-22(23)29(27,28)19-8-5-17(2)6-9-19/h5-10,15-16H,4,11-14H2,1-3H3/p+2
InChIKeyOCCCAZXKDSJWSR-UHFFFAOYSA-P
MW411.57 g/mol
LogP1.83
Rot. Bonds4

About 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium

4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium (PubChem CID 2140979) has the molecular formula C23H29N3O2S+2 and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium.

Molecular Properties

Compound Name4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
PubChem CID2140979
Molecular FormulaC23H29N3O2S+2
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCC[NH+]1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)c[nH+]c3ccc(C)cc23)CC1
InChIInChI=1S/C23H27N3O2S/c1-4-25-11-13-26(14-12-25)23-20-15-18(3)7-10-21(20)24-16-22(23)29(27,28)19-8-5-17(2)6-9-19/h5-10,15-16H,4,11-14H2,1-3H3/p+2
InChIKeyOCCCAZXKDSJWSR-UHFFFAOYSA-P
XLogP1.83
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium with MolForge

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium (CID 2140979) is 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium.
What is the SMILES notation for 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The canonical SMILES for 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium is CC[NH+]1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)c[nH+]c3ccc(C)cc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The InChIKey is OCCCAZXKDSJWSR-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O2S/c1-4-25-11-13-26(14-12-25)23-20-15-18(3)7-10-21(20)24-16-22(23)29(27,28)19-8-5-17(2)6-9-19/h5-10,15-16H,4,11-14H2,1-3H3/p+2.
What are the key properties of 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium has a molecular weight of 411.57 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium is sourced from PubChem (CID 2140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).