2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium

C12H28N2+2 — CID 7714562

IUPAC2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium
SMILESCC(C)C[NH2+][C@@H]1C[C@H](C)[NH+](C)C[C@H]1C
InChIInChI=1S/C12H26N2/c1-9(2)7-13-12-6-11(4)14(5)8-10(12)3/h9-13H,6-8H2,1-5H3/p+2/t10-,11+,12-/m1/s1
InChIKeyHPZNNGZRGQPIRY-GRYCIOLGSA-P
MW200.37 g/mol
LogP-0.48
Rot. Bonds3

About 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium

2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium (PubChem CID 7714562) has the molecular formula C12H28N2+2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium.

Molecular Properties

Compound Name2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium
PubChem CID7714562
Molecular FormulaC12H28N2+2
Molecular Weight200.37 g/mol
Exact Mass200.22
IUPAC Name2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium
SMILESCC(C)C[NH2+][C@@H]1C[C@H](C)[NH+](C)C[C@H]1C
InChIInChI=1S/C12H26N2/c1-9(2)7-13-12-6-11(4)14(5)8-10(12)3/h9-13H,6-8H2,1-5H3/p+2/t10-,11+,12-/m1/s1
InChIKeyHPZNNGZRGQPIRY-GRYCIOLGSA-P
XLogP-0.48
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium?
The IUPAC name of 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium (CID 7714562) is 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium.
What is the SMILES notation for 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium?
The canonical SMILES for 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium is CC(C)C[NH2+][C@@H]1C[C@H](C)[NH+](C)C[C@H]1C.
What is the InChIKey of 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium?
The InChIKey is HPZNNGZRGQPIRY-GRYCIOLGSA-P. The full InChI is InChI=1S/C12H26N2/c1-9(2)7-13-12-6-11(4)14(5)8-10(12)3/h9-13H,6-8H2,1-5H3/p+2/t10-,11+,12-/m1/s1.
What are the key properties of 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium?
2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium has a molecular weight of 200.37 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium is sourced from PubChem (CID 7714562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).