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1-(cyanomethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride

1-(cyanomethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride

Formula: C8H14ClN3

SMILES: [Cl-].N#CC[N+]12CCN(CC1)CC2

IUPAC: 1-(cyanomethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride

InChI: InChI=1S/C8H14N3.ClH/c9-1-5-11-6-2-10(3-7-11)4-8-11;/h2-8H2;1H/q+1;/p-1

Composition: C (51.20%), H (7.52%), Cl (18.89%), N (22.39%)

Molar Mass: 187.67

Atom Count: 26

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 0
Exact Mass 187.0876252
Formal Charge 0
FSP3 0.87
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey CPXCZPFICGMJGO-UHFFFAOYSA-M
Lipinski's Rule of Five 1
Molar Refractivity 55.05
Topological Polar Surface Area 27.03
Polarizability 16.84
Ring Count 2
Rotatable Bond Count 1

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C8H14ClN3 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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