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

C14H24N2+2 — CID 86312678

IUPAC[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
SMILESC[NH2+][C@H]1C[NH+](Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C14H22N2/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/p+2/t12-,14+/m1/s1
InChIKeyNVKDDQBZODSEIN-OCCSQVGLSA-P
MW220.36 g/mol
LogP-0.33
Rot. Bonds3

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

[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium (PubChem CID 86312678) has the molecular formula C14H24N2+2 and a molecular weight of 220.36 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
PubChem CID86312678
Molecular FormulaC14H24N2+2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
SMILESC[NH2+][C@H]1C[NH+](Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C14H22N2/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/p+2/t12-,14+/m1/s1
InChIKeyNVKDDQBZODSEIN-OCCSQVGLSA-P
XLogP-0.33
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium 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

(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
CID 163755321
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
CID 86647688
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
CID 11905044
(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
CID 18555393
(3R)-1-benzyl-3-ethylpiperidin-1-ium-4-one
CID 7455436

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium?
The IUPAC name of [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium (CID 86312678) is [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium?
The canonical SMILES for [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium is C[NH2+][C@H]1C[NH+](Cc2ccccc2)CC[C@H]1C.
What is the InChIKey of [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium?
The InChIKey is NVKDDQBZODSEIN-OCCSQVGLSA-P. The full InChI is InChI=1S/C14H22N2/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/p+2/t12-,14+/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium?
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium has a molecular weight of 220.36 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium is sourced from PubChem (CID 86312678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).