(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)

C36H78N6 — CID 161123117

IUPAC(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)
SMILESCC(C)N1CCN(C(C)C)[C@@H](C)[C@H]1C.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1
InChIInChI=1S/3C12H26N2/c2*1-9(2)13-7-11(5)14(10(3)4)12(6)8-13;1-9(2)13-7-8-14(10(3)4)12(6)11(13)5/h3*9-12H,7-8H2,1-6H3/t3*11-,12+
InChIKeyULFBKIHMOXGYSG-XLYRLNFPSA-N
MW595.06 g/mol
LogP6.59
Rot. Bonds6

About (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)

(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine) (PubChem CID 161123117) has the molecular formula C36H78N6 and a molecular weight of 595.06 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine).

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)
PubChem CID161123117
Molecular FormulaC36H78N6
Molecular Weight595.06 g/mol
Exact Mass594.63
IUPAC Name(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)
SMILESCC(C)N1CCN(C(C)C)[C@@H](C)[C@H]1C.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1
InChIInChI=1S/3C12H26N2/c2*1-9(2)13-7-11(5)14(10(3)4)12(6)8-13;1-9(2)13-7-8-14(10(3)4)12(6)11(13)5/h3*9-12H,7-8H2,1-6H3/t3*11-,12+
InChIKeyULFBKIHMOXGYSG-XLYRLNFPSA-N
XLogP6.59
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S,3S)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;(2S,6S)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine;(2R,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine
CID 161123115
(2R,6R)-2,6-dimethyl-1-[5-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-4-propan-2-ylpiperazine
CID 166707730
(5R)-5-methyl-1,4-di(propan-2-yl)-1,4-diazepane
CID 153291275
(2R,3R)-1,2,3-trimethyl-4-propan-2-ylpiperazine
CID 139548079
(2S)-2-methyl-1,4-di(propan-2-yl)-1,4-diazepane
CID 153291233
2,6-dimethyl-1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 167417683
ethane;(2R)-2,4,6-trimethyl-1-propan-2-ylpiperazine
CID 171506336
2-methyl-1-propan-2-ylazetidine;3-methyl-1-propan-2-ylazetidine;2-methyl-1-propan-2-ylaziridine
CID 159786270
(2R,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine
CID 58977160
3,4-dimethyl-1-propan-2-ylpyrrolidine
CID 20737893
(2S,6R)-4-ethyl-2,6-dimethyl-1-propan-2-ylpiperazine
CID 135218538
2-methyl-1,4-di(propan-2-yl)-6-propyl-1,4-diazepane
CID 138722839

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)?
The IUPAC name of (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine) (CID 161123117) is (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine).
What is the SMILES notation for (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)?
The canonical SMILES for (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine) is CC(C)N1CCN(C(C)C)[C@@H](C)[C@H]1C.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1.CC(C)N1C[C@@H](C)N(C(C)C)[C@@H](C)C1.
What is the InChIKey of (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)?
The InChIKey is ULFBKIHMOXGYSG-XLYRLNFPSA-N. The full InChI is InChI=1S/3C12H26N2/c2*1-9(2)13-7-11(5)14(10(3)4)12(6)8-13;1-9(2)13-7-8-14(10(3)4)12(6)11(13)5/h3*9-12H,7-8H2,1-6H3/t3*11-,12+.
What are the key properties of (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)?
(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine) has a molecular weight of 595.06 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine) is sourced from PubChem (CID 161123117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).