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

C18H27N2O3+ — CID 11889965

IUPAC[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O/N=C2/C[C@@H](C)[NH+](C)C[C@@H]2C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-11-14(3)20(4)12-13(17)2/h6-9,13-14H,5,10-12H2,1-4H3/p+1/b19-17-/t13-,14+/m0/s1
InChIKeySZLKYLKGKTXXLR-NFPAXOPASA-O
MW319.43 g/mol
LogP1.93
Rot. Bonds5

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

[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate (PubChem CID 11889965) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate.

Molecular Properties

Compound Name[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate
PubChem CID11889965
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Name[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O/N=C2/C[C@@H](C)[NH+](C)C[C@@H]2C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-11-14(3)20(4)12-13(17)2/h6-9,13-14H,5,10-12H2,1-4H3/p+1/b19-17-/t13-,14+/m0/s1
InChIKeySZLKYLKGKTXXLR-NFPAXOPASA-O
XLogP1.93
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate
CID 7427975
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
(4-methylthiomorpholin-3-yl)-(4-propoxyphenyl)methanone
CID 103595424
2-(diethylamino)-2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 79053644
propyl 4-butoxybenzoate
CID 43389566
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
4-(4-propoxyphenyl)benzamide
CID 23771495
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912
N-cyclohexyl-4-propoxybenzamide
CID 4938429

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate?
The IUPAC name of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate (CID 11889965) is [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate.
What is the SMILES notation for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate?
The canonical SMILES for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate is CCCOc1ccc(C(=O)O/N=C2/C[C@@H](C)[NH+](C)C[C@@H]2C)cc1.
What is the InChIKey of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate?
The InChIKey is SZLKYLKGKTXXLR-NFPAXOPASA-O. The full InChI is InChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-11-14(3)20(4)12-13(17)2/h6-9,13-14H,5,10-12H2,1-4H3/p+1/b19-17-/t13-,14+/m0/s1.
What are the key properties of [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate?
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate has a molecular weight of 319.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate is sourced from PubChem (CID 11889965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).