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1027-93-6 | 1,3-Dioxane-5-methanaminium, 5-(hydroxymethyl)-N,N,N-trimethyl-2-phenyl-, bromide (1:1)
CAS No: 1027-93-6 Catalog No: AG00086G MDL No:
Product Description
Catalog Number:
AG00086G
Chemical Name:
1,3-Dioxane-5-methanaminium, 5-(hydroxymethyl)-N,N,N-trimethyl-2-phenyl-, bromide (1:1)
CAS Number:
1027-93-6
Molecular Formula:
C15H24BrNO3
Molecular Weight:
346.2600
IUPAC Name:
[5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium;bromide
InChI:
InChI=1S/C15H24NO3.BrH/c1-16(2,3)9-15(10-17)11-18-14(19-12-15)13-7-5-4-6-8-13;/h4-8,14,17H,9-12H2,1-3H3;1H/q+1;/p-1
InChI Key:
SMYPXRRNUNYQND-UHFFFAOYSA-M
SMILES:
OCC1(COC(OC1)c1ccccc1)C[N+](C)(C)C.[Br-]
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.094g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
346.265g/mol
Monoisotopic Mass:
345.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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