ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate

C23H41N2O2S- — CID 178004799

IUPACethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
SMILESC.CC.CC(C)C1CCN(CC2CCN(c3cccc(S(=O)[O-])c3)CC2)CC1
InChIInChI=1S/C20H32N2O2S.C2H6.CH4/c1-16(2)18-8-10-21(11-9-18)15-17-6-12-22(13-7-17)19-4-3-5-20(14-19)25(23)24;1-2;/h3-5,14,16-18H,6-13,15H2,1-2H3,(H,23,24);1-2H3;1H4/p-1
InChIKeyTVXFPVJLCHHGHS-UHFFFAOYSA-M
MW409.66 g/mol
LogP5.17
Rot. Bonds5

About ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate

ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate (PubChem CID 178004799) has the molecular formula C23H41N2O2S- and a molecular weight of 409.66 g/mol. Its IUPAC name is ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate.

Molecular Properties

Compound Nameethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
PubChem CID178004799
Molecular FormulaC23H41N2O2S-
Molecular Weight409.66 g/mol
Exact Mass409.29
IUPAC Nameethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
SMILESC.CC.CC(C)C1CCN(CC2CCN(c3cccc(S(=O)[O-])c3)CC2)CC1
InChIInChI=1S/C20H32N2O2S.C2H6.CH4/c1-16(2)18-8-10-21(11-9-18)15-17-6-12-22(13-7-17)19-4-3-5-20(14-19)25(23)24;1-2;/h3-5,14,16-18H,6-13,15H2,1-2H3,(H,23,24);1-2H3;1H4/p-1
InChIKeyTVXFPVJLCHHGHS-UHFFFAOYSA-M
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid
CID 178004237
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate
CID 166900854
ethane;4-[(3-ethylazetidin-1-yl)methyl]-1-phenylpiperidine
CID 171069599
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
CID 178004896
1-(cyclobutylmethyl)-4-propan-2-ylpiperidine;ethane
CID 170608342
ethane;4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]morpholine
CID 142888836
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
6-[(1-phenylpiperidin-4-yl)methyl]-2-propan-2-yl-2,6-diazaspiro[3.3]heptane
CID 171070135
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
CID 178004301

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate?
The IUPAC name of ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate (CID 178004799) is ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate.
What is the SMILES notation for ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate?
The canonical SMILES for ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate is C.CC.CC(C)C1CCN(CC2CCN(c3cccc(S(=O)[O-])c3)CC2)CC1.
What is the InChIKey of ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate?
The InChIKey is TVXFPVJLCHHGHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32N2O2S.C2H6.CH4/c1-16(2)18-8-10-21(11-9-18)15-17-6-12-22(13-7-17)19-4-3-5-20(14-19)25(23)24;1-2;/h3-5,14,16-18H,6-13,15H2,1-2H3,(H,23,24);1-2H3;1H4/p-1.
What are the key properties of ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate?
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate has a molecular weight of 409.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate is sourced from PubChem (CID 178004799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).