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trimethyl-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium,Canonical

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摘 要: trimethyl-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium,Canonical SMILES: CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCCC[N+](C)(C)C,InChI: InChI=1/C21H30NO/c1-21(2,,18-10-7-6-8-11-18)19-12-14-20(15-13-19)23-17-9-16-22(3,4)5/h6-8,10-15H,,9,16-17H2,1-5H3/q+1
[Synonyms]

[Structure]
 trimethyl-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium,Canonical

[ Properties Computed from Structure]
Molecular Weight312.469 [g/mol]
Molecular FormulaC21H30NO+
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count7
Exact Mass312.23274
MonoIsotopic Mass312.23274
Topological Polar Surface Area9.2
Heavy Atom Count23
Formal Charge1
Complexity330
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: trimethyl-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium
Canonical SMILES: CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCCC[N+](C)(C)C
InChI: InChI=1/C21H30NO/c1-21(2,
18-10-7-6-8-11-18)19-12-14-20(15-13-19)23-17-9-16-22(3,4)5/h6-8,10-15H,
9,16-17H2,1-5H3/q+1

 
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