bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione

C42H71Cl7N6O6 — CID 158548096

IUPACbis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C
InChIInChI=1S/C14H23Cl3N2O2.2C14H24Cl2N2O2/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;2*1-8(2)6-10-13(19)18(5)11(14(20)17(10)4)7-9(3)12(15)16/h8-11H,6-7H2,1-5H3;2*8-12H,6-7H2,1-5H3
InChIKeyHPJMKFQHOVGPAV-UHFFFAOYSA-N
MW1004.24 g/mol
LogP8.16
Rot. Bonds14

About bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione

bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (PubChem CID 158548096) has the molecular formula C42H71Cl7N6O6 and a molecular weight of 1004.24 g/mol. Its IUPAC name is bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Namebis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
PubChem CID158548096
Molecular FormulaC42H71Cl7N6O6
Molecular Weight1004.24 g/mol
Exact Mass1000.33
IUPAC Namebis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C
InChIInChI=1S/C14H23Cl3N2O2.2C14H24Cl2N2O2/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;2*1-8(2)6-10-13(19)18(5)11(14(20)17(10)4)7-9(3)12(15)16/h8-11H,6-7H2,1-5H3;2*8-12H,6-7H2,1-5H3
InChIKeyHPJMKFQHOVGPAV-UHFFFAOYSA-N
XLogP8.16
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.24
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 143943105
(3R,6R)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 162936985
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
CID 73175243
3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 75097039
(3S,6Z)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 135840158
(6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 45140277
3-(3,3-dichloro-2-methylpropyl)-6-(3,3-dichloro-2-methylpropylidene)-1,4-dimethylpiperazine-2,5-dione
CID 73192482
3-(2,3-dimethylbutyl)-1,4-dimethyl-6-(3-methylbutyl)piperazine-2,5-dione
CID 90902073
(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 10598334
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758

Frequently Asked Questions

What is the IUPAC name of bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (CID 158548096) is bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C.CC(C)CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C.
What is the InChIKey of bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The InChIKey is HPJMKFQHOVGPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl3N2O2.2C14H24Cl2N2O2/c1-8(2)6-10-12(20)19(5)11(13(21)18(10)4)7-9(3)14(15,16)17;2*1-8(2)6-10-13(19)18(5)11(14(20)17(10)4)7-9(3)12(15)16/h8-11H,6-7H2,1-5H3;2*8-12H,6-7H2,1-5H3.
What are the key properties of bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione has a molecular weight of 1004.24 g/mol, XLogP of 8.16, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 158548096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).