CAS
93101-70-3 Purity
96%
93101-70-3 Purity
96%
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(1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)methyl2-hydroxy-3-methyl-2-phenylbutanoate chloride
CAS
93101-83-8
Catalog Number
ACM93101838
Category
Other Products
Molecular Weight
339.857 g/mol
Molecular Formula
C18H26ClNO3
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Specification
Synonyms
4-(1-Methyl-1,2,3,6-tetrahydropyridyl)methyl isopropylphenylglycolate hydrochloride, Mandelic acid, alpha-isopropyl-, (1-methyl-1,2,3,6-tetrahydro-4-pyridyl)methyl ester, 93101-83-8, AC1L1L9O, LS-89138, (1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)methyl 2-hydroxy-3-methyl-2-phenylbutanoate chloride, 4-{[(2-hydroxy-3-methyl-2-phenylbutanoyl)oxy]methyl}-1-methyl-1,2,3,6-tetrahydropyridinium chloride
IUPAC Name
(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)methyl 2-hydroxy-3-methyl-2-phenylbutanoate;chloride
Canonical SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CC[NH+](CC2)C)O.[Cl-]
InChI Key
XUJGQKXNYMRRAN-UHFFFAOYSA-N
Boiling Point
429.3ºC at 760mmHg
Flash Point
213.4ºC
Exact Mass
339.16000
H-Bond Acceptor
4
H-Bond Donor
2
What is the molecular formula of the compound?
The molecular formula of the compound is C18H25ClNO3.
What is the IUPAC name of the compound?
The IUPAC name of the compound is (1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)methyl2-hydroxy-3-methyl-2-phenylbutanoate chloride.
What is the molecular weight of the compound?
The molecular weight of the compound is 338.8 g/mol.
What is the InChI key of the compound?
The InChI key of the compound is XUJGQKXNYMRRAN-UHFFFAOYSA-M.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O.[Cl-].
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 5 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 49.8?2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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