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114163-96-1 | Pyridinium, 1-[2-(dodecylamino)-2-oxoethyl]-3-[(methylamino)carbonyl]-, chloride (1:1)
CAS No: 114163-96-1 Catalog No: AG000AP0 MDL No:
Product Description
Catalog Number:
AG000AP0
Chemical Name:
Pyridinium, 1-[2-(dodecylamino)-2-oxoethyl]-3-[(methylamino)carbonyl]-, chloride (1:1)
CAS Number:
114163-96-1
Molecular Formula:
C21H36ClN3O2
Molecular Weight:
397.9824
IUPAC Name:
1-[2-(dodecylamino)-2-oxoethyl]-N-methylpyridin-1-ium-3-carboxamide;chloride
InChI:
InChI=1S/C21H35N3O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-15-23-20(25)18-24-16-13-14-19(17-24)21(26)22-2;/h13-14,16-17H,3-12,15,18H2,1-2H3,(H-,22,23,25,26);1H
InChI Key:
PVTFFCXWFNZLLP-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCNC(=O)C[n+]1cccc(c1)C(=O)NC.[Cl-]
NSC Number:
141306
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.25g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
397.988g/mol
Monoisotopic Mass:
397.25g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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