(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride

C16H24ClNO5 — CID 44662663

IUPAC(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OC2CC[NH+](C)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H23NO5.ClH/c1-17-7-5-12(6-8-17)22-16(18)11-9-13(19-2)15(21-4)14(10-11)20-3;/h9-10,12H,5-8H2,1-4H3;1H
InChIKeySKJRZXWJRHREEE-UHFFFAOYSA-N
MW345.82 g/mol
LogP-2.45
Rot. Bonds5

About (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride

(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride (PubChem CID 44662663) has the molecular formula C16H24ClNO5 and a molecular weight of 345.82 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
PubChem CID44662663
Molecular FormulaC16H24ClNO5
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OC2CC[NH+](C)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H23NO5.ClH/c1-17-7-5-12(6-8-17)22-16(18)11-9-13(19-2)15(21-4)14(10-11)20-3;/h9-10,12H,5-8H2,1-4H3;1H
InChIKeySKJRZXWJRHREEE-UHFFFAOYSA-N
XLogP-2.45
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
CID 7630514
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
CID 7283235
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
CID 154769621
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
oxan-4-yl 4-chloro-3-methoxybenzoate
CID 75496715
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride (CID 44662663) is (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OC2CC[NH+](C)CC2)cc(OC)c1OC.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride?
The InChIKey is SKJRZXWJRHREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5.ClH/c1-17-7-5-12(6-8-17)22-16(18)11-9-13(19-2)15(21-4)14(10-11)20-3;/h9-10,12H,5-8H2,1-4H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride?
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride has a molecular weight of 345.82 g/mol, XLogP of -2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 44662663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).