[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride

C31H42Cl2N2O2 — CID 162711328

IUPAC[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC[N@+](COC(=O)CC4CCCCC4)(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C31H42ClN2O2.ClH/c1-31(2)21-33(16-17-34(31,3)22-36-30(35)18-23-10-6-4-7-11-23)29-20-27(24-12-8-5-9-13-24)26-15-14-25(32)19-28(26)29;/h5,8-9,12-15,19,23,27,29H,4,6-7,10-11,16-18,20-22H2,1-3H3;1H/q+1;/p-1/t27-,29+,34-;/m0./s1/i3D3,5D,8D,9D,12D,13D;
InChIKeyQZDNEHVAVUIWBW-DAZZQODQSA-M
MW553.64 g/mol
LogP3.93
Rot. Bonds7

About [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride

[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride (PubChem CID 162711328) has the molecular formula C31H42Cl2N2O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride.

Molecular Properties

Compound Name[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride
PubChem CID162711328
Molecular FormulaC31H42Cl2N2O2
Molecular Weight553.64 g/mol
Exact Mass552.31
IUPAC Name[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC[N@+](COC(=O)CC4CCCCC4)(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C31H42ClN2O2.ClH/c1-31(2)21-33(16-17-34(31,3)22-36-30(35)18-23-10-6-4-7-11-23)29-20-27(24-12-8-5-9-13-24)26-15-14-25(32)19-28(26)29;/h5,8-9,12-15,19,23,27,29H,4,6-7,10-11,16-18,20-22H2,1-3H3;1H/q+1;/p-1/t27-,29+,34-;/m0./s1/i3D3,5D,8D,9D,12D,13D;
InChIKeyQZDNEHVAVUIWBW-DAZZQODQSA-M
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride?
The IUPAC name of [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride (CID 162711328) is [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride.
What is the SMILES notation for [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride?
The canonical SMILES for [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride is [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC[N@+](COC(=O)CC4CCCCC4)(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[Cl-].
What is the InChIKey of [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride?
The InChIKey is QZDNEHVAVUIWBW-DAZZQODQSA-M. The full InChI is InChI=1S/C31H42ClN2O2.ClH/c1-31(2)21-33(16-17-34(31,3)22-36-30(35)18-23-10-6-4-7-11-23)29-20-27(24-12-8-5-9-13-24)26-15-14-25(32)19-28(26)29;/h5,8-9,12-15,19,23,27,29H,4,6-7,10-11,16-18,20-22H2,1-3H3;1H/q+1;/p-1/t27-,29+,34-;/m0./s1/i3D3,5D,8D,9D,12D,13D;.
What are the key properties of [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride?
[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride has a molecular weight of 553.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride is sourced from PubChem (CID 162711328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).