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127236-78-6 | 1-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-methylpyrrolidin-1-ium iodide
CAS No: 127236-78-6 Catalog No: AG01ERMC MDL No:
Product Description
Catalog Number:
AG01ERMC
Chemical Name:
1-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-methylpyrrolidin-1-ium iodide
CAS Number:
127236-78-6
Molecular Formula:
C12H17IN4
Molecular Weight:
344.1947
IUPAC Name:
1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole;iodide
InChI:
InChI=1S/C12H17N4.HI/c1-16(8-4-5-9-16)10-15-12-7-3-2-6-11(12)13-14-15;/h2-3,6-7H,4-5,8-10H2,1H3;1H/q+1;/p-1
InChI Key:
IKOCKMDDWCYTLS-UHFFFAOYSA-M
SMILES:
C[N+]1(CCCC1)Cn1nnc2c1cccc2.[I-]
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.05g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.2g/mol
Monoisotopic Mass:
344.05g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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