1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium

C15H32N2+2 — CID 7344547

IUPAC1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
SMILESCC[C@H](C)[NH+]1CCC([NH+]2CCC(C)CC2)CC1
InChIInChI=1S/C15H30N2/c1-4-14(3)16-11-7-15(8-12-16)17-9-5-13(2)6-10-17/h13-15H,4-12H2,1-3H3/p+2/t14-/m0/s1
InChIKeyNYRMETGDANWFFF-AWEZNQCLSA-P
MW240.43 g/mol
LogP0.15
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium

1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium (PubChem CID 7344547) has the molecular formula C15H32N2+2 and a molecular weight of 240.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
PubChem CID7344547
Molecular FormulaC15H32N2+2
Molecular Weight240.43 g/mol
Exact Mass240.26
IUPAC Name1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
SMILESCC[C@H](C)[NH+]1CCC([NH+]2CCC(C)CC2)CC1
InChIInChI=1S/C15H30N2/c1-4-14(3)16-11-7-15(8-12-16)17-9-5-13(2)6-10-17/h13-15H,4-12H2,1-3H3/p+2/t14-/m0/s1
InChIKeyNYRMETGDANWFFF-AWEZNQCLSA-P
XLogP0.15
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.43
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium (CID 7344547) is 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium is CC[C@H](C)[NH+]1CCC([NH+]2CCC(C)CC2)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The InChIKey is NYRMETGDANWFFF-AWEZNQCLSA-P. The full InChI is InChI=1S/C15H30N2/c1-4-14(3)16-11-7-15(8-12-16)17-9-5-13(2)6-10-17/h13-15H,4-12H2,1-3H3/p+2/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium has a molecular weight of 240.43 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium is sourced from PubChem (CID 7344547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).