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

C19H34N2O3+2 — CID 7273743

IUPAC(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(O)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC
InChIInChI=1S/C19H32N2O3/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3/p+2/t14-,15-,19+/m1/s1
InChIKeyXHIDEXZXYXIKAG-CLCXKQKWSA-P
MW338.49 g/mol
LogP-0.17
Rot. Bonds7

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

(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium (PubChem CID 7273743) has the molecular formula C19H34N2O3+2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
PubChem CID7273743
Molecular FormulaC19H34N2O3+2
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(O)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC
InChIInChI=1S/C19H32N2O3/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3/p+2/t14-,15-,19+/m1/s1
InChIKeyXHIDEXZXYXIKAG-CLCXKQKWSA-P
XLogP-0.17
TPSA59.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7374770
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol
CID 3105295
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
CID 90485071
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
CID 2197774
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7021849
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium (CID 7273743) is (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium is COc1ccc(C[NH2+]CC[C@]2(O)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium?
The InChIKey is XHIDEXZXYXIKAG-CLCXKQKWSA-P. The full InChI is InChI=1S/C19H32N2O3/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3/p+2/t14-,15-,19+/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium?
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium has a molecular weight of 338.49 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium is sourced from PubChem (CID 7273743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).