[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C25H38N2O2+2 — CID 7374770

IUPAC[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+][C@@]2(Cc3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC
InChIInChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,17-22-9-7-6-8-10-22)26-14-13-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/p+2/t19-,20+,25-/m1/s1
InChIKeyGOTLBDMBTPMJPE-OHUGHZGNSA-P
MW398.59 g/mol
LogP1.73
Rot. Bonds8

About [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 7374770) has the molecular formula C25H38N2O2+2 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID7374770
Molecular FormulaC25H38N2O2+2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+][C@@]2(Cc3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC
InChIInChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,17-22-9-7-6-8-10-22)26-14-13-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/p+2/t19-,20+,25-/m1/s1
InChIKeyGOTLBDMBTPMJPE-OHUGHZGNSA-P
XLogP1.73
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium
CID 5140417
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
CID 7273743
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
CID 2055289
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7021849
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
2-methoxy-4-(2-methoxyethyl)-1-phenylmethoxybenzene
CID 135032978
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
CID 7352882

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 7374770) is [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is COc1ccc(CC[NH2+][C@@]2(Cc3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC.
What is the InChIKey of [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is GOTLBDMBTPMJPE-OHUGHZGNSA-P. The full InChI is InChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,17-22-9-7-6-8-10-22)26-14-13-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/p+2/t19-,20+,25-/m1/s1.
What are the key properties of [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 398.59 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7374770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).