[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate

C16H23N2O2+ — CID 11869983

IUPAC[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C2\C[C@@H](C)[NH+](C)C[C@@H]2C)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-14(8-11)16(19)20-17-15-9-13(3)18(4)10-12(15)2/h5-8,12-13H,9-10H2,1-4H3/p+1/b17-15+/t12-,13+/m0/s1
InChIKeyWSBKLQGARDLANT-LTUGMUNRSA-O
MW275.37 g/mol
LogP1.45
Rot. Bonds2

About [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate

[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate (PubChem CID 11869983) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
PubChem CID11869983
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C2\C[C@@H](C)[NH+](C)C[C@@H]2C)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-14(8-11)16(19)20-17-15-9-13(3)18(4)10-12(15)2/h5-8,12-13H,9-10H2,1-4H3/p+1/b17-15+/t12-,13+/m0/s1
InChIKeyWSBKLQGARDLANT-LTUGMUNRSA-O
XLogP1.45
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.45
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

[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
CID 23375277
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243
cyclobutyl 3-methylbenzoate
CID 530470
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
CID 6125794
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate?
The IUPAC name of [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate (CID 11869983) is [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C2\C[C@@H](C)[NH+](C)C[C@@H]2C)c1.
What is the InChIKey of [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate?
The InChIKey is WSBKLQGARDLANT-LTUGMUNRSA-O. The full InChI is InChI=1S/C16H22N2O2/c1-11-6-5-7-14(8-11)16(19)20-17-15-9-13(3)18(4)10-12(15)2/h5-8,12-13H,9-10H2,1-4H3/p+1/b17-15+/t12-,13+/m0/s1.
What are the key properties of [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate?
[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate has a molecular weight of 275.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate is sourced from PubChem (CID 11869983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).