[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate

C15H21N2O2+ — CID 7393207

IUPAC[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
SMILESC[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1C
InChIInChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/p+1/b16-14-/t11-,12+/m0/s1
InChIKeyBHUGEYWWNUWAAY-LQTLPLJTSA-O
MW261.34 g/mol
LogP1.14
Rot. Bonds2

About [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate

[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate (PubChem CID 7393207) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
PubChem CID7393207
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
SMILESC[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1C
InChIInChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/p+1/b16-14-/t11-,12+/m0/s1
InChIKeyBHUGEYWWNUWAAY-LQTLPLJTSA-O
XLogP1.14
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
CID 11869983
[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7380858
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 7065690
[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
CID 6975459
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
CID 7320909
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[(E)-ethylideneamino] benzoate
CID 59571787
[(3,3-diphenylcyclobutylidene)amino] benzoate
CID 11772212

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate (CID 7393207) is [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate is C[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1C.
What is the InChIKey of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The InChIKey is BHUGEYWWNUWAAY-LQTLPLJTSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/p+1/b16-14-/t11-,12+/m0/s1.
What are the key properties of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate has a molecular weight of 261.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate is sourced from PubChem (CID 7393207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).