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Nitrarine 2HCl 100mg

CAT: 0628-A13911-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13911-100Size:100 mg
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CAS Number
20069-05-0

Chemical Information

Nitrarine 2HCl
CAS Number20069-05-0
PubChem CID102601951
IUPAC Name(1R,2R,15S,16R,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene;dihydrochloride
Molecular FormulaC20H27Cl2N3
Molecular Weight380.4
Topological Polar Surface Area31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity480
SMILES
C1C[C@H]2[C@@H]3CC[C@H]([C@H]2NC1)[C@H]4N3CCC5=C4NC6=CC=CC=C56.Cl.Cl
InChI
InChI=1S/C20H25N3.2ClH/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18;;/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2;2*1H/t14-,15+,17-,18-,20+;;/m0../s1
InChIKey
AJFJKGLXKPEJMU-DEPWHFIBSA-N
Chemical Structure
2D Structure
2D structure of Nitrarine 2HCl
CAS: 20069-05-0
CID: 102601951
Formula: C20H27Cl2N3
MW: 380.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight380.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass379.1582033
Monoisotopic Mass379.1582033
Topological Polar Surface Area31.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes