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Octafonium chloride

CAT: 0024-sc-491949Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-491949Size:1 g
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CAS Number
15687-40-8

Chemical Information

Octafonium chloride
CAS Number15687-40-8
PubChem CID9824093
IUPAC Namebenzyl-diethyl-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethyl]azanium chloride
Molecular FormulaC27H42ClNO
Molecular Weight432.1
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count30
Formal Charge0
Complexity426
SMILES
CC[N+](CC)(CCOC1=CC=C(C=C1)CC(C)(C)CC(C)C)CC2=CC=CC=C2.[Cl-]
InChI
InChI=1S/C27H42NO.ClH/c1-7-28(8-2,22-25-12-10-9-11-13-25)18-19-29-26-16-14-24(15-17-26)21-27(5,6)20-23(3)4;/h9-17,23H,7-8,18-22H2,1-6H3;1H/q+1;/p-1
InChIKey
QJHSDBWTZFWIGQ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Octafonium chloride
CAS: 15687-40-8
CID: 9824093
Formula: C27H42ClNO
MW: 432.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass431.2954927
Monoisotopic Mass431.2954927
Topological Polar Surface Area9.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
189775-01Phenyl Methanesulphonyl Chloride (α-Toluenesulphonyl Chloride; Phenylmethylsulphonyl Chloride)
HY-W012954S-01TMA chloride-d12 (chloride)
3125490Tin chloride (stannous chloride)
3121645Cobalt chloride (Cobaltous chloride)
3121825Cupric chloride (Copper chloride)
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3125225Stannous chloride (tin chloride)
3123430Manganous chloride (Manganese chloride)
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