(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride

C14H20ClNO2 — CID 43834607

IUPAC(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
SMILESCc1cccc(C(=O)OC2CC[NH+](C)CC2)c1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H
InChIKeyCRNYPNIQOVAPNI-UHFFFAOYSA-N
MW269.77 g/mol
LogP-2.17
Rot. Bonds2

About (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride

(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride (PubChem CID 43834607) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
PubChem CID43834607
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
SMILESCc1cccc(C(=O)OC2CC[NH+](C)CC2)c1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H
InChIKeyCRNYPNIQOVAPNI-UHFFFAOYSA-N
XLogP-2.17
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl 3-methylbenzoate
CID 530470
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
CID 7283235
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
oxan-2-yl 3-methylbenzoate
CID 139991124
cyclopentyl 3-hydroxybenzoate
CID 82096879
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate
CID 155952439
(4-acetylphenyl) 3-methylbenzoate
CID 795319
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride (CID 43834607) is (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride is Cc1cccc(C(=O)OC2CC[NH+](C)CC2)c1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride?
The InChIKey is CRNYPNIQOVAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride?
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride has a molecular weight of 269.77 g/mol, XLogP of -2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride is sourced from PubChem (CID 43834607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).