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CID57601 - Compound Summary (CID 57601)

Depositor-Supplied Synonyms: (Total: 7)
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CID57601
LS-17367
3,3-Diphenylpropan-3-ol diethylamine methiodide
Methyldiethyl-(3,3-diphenyl-3-hydroxypropyl) ammonium iodide
Diethyl(3,3-diphenyl-3-hydroxypropyl)methylammonium iodide
AMMONIUM, DIETHYL(3,3-DIPHENYL-3-HYDROXYPROPYL)METHYL-, IODIDE
100001-06-7


Properties Computed from Structure:
Molecular Weight425.34689 [g/mol]
Molecular FormulaC20H28INO
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count7
Exact Mass425.121558
MonoIsotopic Mass425.121558
Topological Polar Surface Area20.2
Heavy Atom Count23
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2


Descriptors Computed from Structure:
IUPAC Name: diethyl-(3-hydroxy-3,3-diphenylpropyl)-methylazanium iodide
Canonical SMILES: CC[N+](C)(CC)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]
InChI: InChI=1S/C20H28NO.HI/c1-4-21(3,5-2)17-16-20(22,
18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,22H,4-5,16-17H2,
1-3H3;1H/q+1;/p-1
InChIKey: HAMINVZRIHBDBO-UHFFFAOYSA-M


Compound Information:
CID 57601   
Create Date: 2005-08-08
Parent CID 57602
Unique Components: 2 Links


Similar Compounds: 898 Links


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8185333 - External ID: 57601
   LeadScope ( 1 )
SID 49867331 - External ID: LS-17367
   NextBio ( 1 )
SID 50600727 - External ID: 57601

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43115279 - External ID: 51927

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 194643 - External ID: 100001067
     

2D

3D
Compound ID57601
Molecular Weight425.34689 [g/mol]
Molecular FormulaC20H28INO
H-Bond Donor1
H-Bond Acceptor2


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