2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium

C22H24N3O2S+ — CID 9172486

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1
InChIKeyXCXZTPSCFZUHDT-UHFFFAOYSA-O
MW394.52 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium (PubChem CID 9172486) has the molecular formula C22H24N3O2S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
PubChem CID9172486
Molecular FormulaC22H24N3O2S+
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1
InChIKeyXCXZTPSCFZUHDT-UHFFFAOYSA-O
XLogP2.65
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium (CID 9172486) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium is O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The InChIKey is XCXZTPSCFZUHDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium has a molecular weight of 394.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium is sourced from PubChem (CID 9172486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).