1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium

C18H30N2+2 — CID 7445786

IUPAC1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
SMILESC[C@@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2/c1-16-6-5-11-20(14-16)18-9-12-19(13-10-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+2/t16-/m1/s1
InChIKeyAJOBIHBUWYBCQT-MRXNPFEDSA-P
MW274.45 g/mol
LogP0.55
Rot. Bonds3

About 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium

1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium (PubChem CID 7445786) has the molecular formula C18H30N2+2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
PubChem CID7445786
Molecular FormulaC18H30N2+2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
SMILESC[C@@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2/c1-16-6-5-11-20(14-16)18-9-12-19(13-10-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+2/t16-/m1/s1
InChIKeyAJOBIHBUWYBCQT-MRXNPFEDSA-P
XLogP0.55
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 6980810
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
(3R)-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-ol
CID 7047298
4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 7026293
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The IUPAC name of 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium (CID 7445786) is 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium.
What is the SMILES notation for 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The canonical SMILES for 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium is C[C@@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The InChIKey is AJOBIHBUWYBCQT-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H28N2/c1-16-6-5-11-20(14-16)18-9-12-19(13-10-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium has a molecular weight of 274.45 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium is sourced from PubChem (CID 7445786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).