2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium

C25H38N2O+2 — CID 7071028

IUPAC2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(Cc3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1
InChIInChI=1S/C25H36N2O/c1-20-19-27(3)21(2)16-25(20,17-22-8-6-5-7-9-22)14-15-26-18-23-10-12-24(28-4)13-11-23/h5-13,20-21,26H,14-19H2,1-4H3/p+2/t20-,21-,25-/m1/s1
InChIKeyBWDBVIZIEPZRRP-DNRQZRRGSA-P
MW382.59 g/mol
LogP2.32
Rot. Bonds8

About 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium

2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 7071028) has the molecular formula C25H38N2O+2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID7071028
Molecular FormulaC25H38N2O+2
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(Cc3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1
InChIInChI=1S/C25H36N2O/c1-20-19-27(3)21(2)16-25(20,17-22-8-6-5-7-9-22)14-15-26-18-23-10-12-24(28-4)13-11-23/h5-13,20-21,26H,14-19H2,1-4H3/p+2/t20-,21-,25-/m1/s1
InChIKeyBWDBVIZIEPZRRP-DNRQZRRGSA-P
XLogP2.32
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium 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

2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
CID 2055289
(4-methoxyphenyl)methyl-[(4-phenylphenyl)methyl]azanium
CID 8636190
(4-methoxyphenyl)methyl-propylazanium
CID 7959873
2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
CID 7079867
[4-[[(4-methoxyphenyl)methylazaniumyl]methyl]phenyl]methyl-dimethylazanium
CID 8898263
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
(2S,3S,5R,6R)-4-benzyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-ol
CID 7112352
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504596
benzyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium
CID 7175875
N-benzyl-1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 147734496
(4-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504597

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium (CID 7071028) is 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC[C@]2(Cc3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1.
What is the InChIKey of 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is BWDBVIZIEPZRRP-DNRQZRRGSA-P. The full InChI is InChI=1S/C25H36N2O/c1-20-19-27(3)21(2)16-25(20,17-22-8-6-5-7-9-22)14-15-26-18-23-10-12-24(28-4)13-11-23/h5-13,20-21,26H,14-19H2,1-4H3/p+2/t20-,21-,25-/m1/s1.
What are the key properties of 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium?
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 382.59 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).