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Camphor benzalkonium methosulfate

CAT: 0127-OR1036707Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1036707Size:25 mg
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CAS Number
52793-97-2
Purity
98%
Smiles
O=C1/C(C2CCC1(C2(C)C)C)=CC3=CC=C([N+](C)(C)C)C=C3.O=S([O-])(OC)=O

Chemical Information

4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate

structure given in first source

CAS Number52793-97-2
PubChem CID6434451
IUPAC Namemethanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
Molecular FormulaC21H31NO4S
Molecular Weight393.5
Topological Polar Surface Area82.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity582
SMILES
CC1(C\2CCC1(C(=O)/C2=C\C3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-]
InChI
InChI=1S/C20H28NO.CH4O3S/c1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;
InChIKey
BPDGKTMMBDRVHQ-UNVLYCKESA-M
Chemical Structure
2D Structure
2D structure of 4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate
CAS: 52793-97-2
CID: 6434451
Formula: C21H31NO4S
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass393.19737964
Monoisotopic Mass393.19737964
Topological Polar Surface Area82.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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