[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate

C22H29ClNO4S+ — CID 57089452

IUPAC[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(c3ccc(OC(C)(C)C)cc3)CCC(Cl)CC2)cc1
InChIInChI=1S/C22H29ClNO4S/c1-17-5-11-21(12-6-17)29(25,26)28-24(15-13-18(23)14-16-24)19-7-9-20(10-8-19)27-22(2,3)4/h5-12,18H,13-16H2,1-4H3/q+1
InChIKeyVXQSPOCPCLVBBG-UHFFFAOYSA-N
MW439.00 g/mol
LogP5.20
Rot. Bonds5

About [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate

[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate (PubChem CID 57089452) has the molecular formula C22H29ClNO4S+ and a molecular weight of 439.00 g/mol. Its IUPAC name is [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
PubChem CID57089452
Molecular FormulaC22H29ClNO4S+
Molecular Weight439.00 g/mol
Exact Mass438.15
IUPAC Name[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(c3ccc(OC(C)(C)C)cc3)CCC(Cl)CC2)cc1
InChIInChI=1S/C22H29ClNO4S/c1-17-5-11-21(12-6-17)29(25,26)28-24(15-13-18(23)14-16-24)19-7-9-20(10-8-19)27-22(2,3)4/h5-12,18H,13-16H2,1-4H3/q+1
InChIKeyVXQSPOCPCLVBBG-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 57195040
1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
CID 87568143
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
[(4-methoxyphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57011615
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139700189
(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 90997856
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
cyclopropyl-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazin-1-yl]methanone
CID 110817546
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate (CID 57089452) is [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]2(c3ccc(OC(C)(C)C)cc3)CCC(Cl)CC2)cc1.
What is the InChIKey of [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VXQSPOCPCLVBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClNO4S/c1-17-5-11-21(12-6-17)29(25,26)28-24(15-13-18(23)14-16-24)19-7-9-20(10-8-19)27-22(2,3)4/h5-12,18H,13-16H2,1-4H3/q+1.
What are the key properties of [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate has a molecular weight of 439.00 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57089452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).