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124245-33-6 | Pyridinium, 3-[[(4-chlorophenyl)amino]carbonyl]-1-[2-(dodecylamino)-2-oxoethyl]-, chloride (1:1)
CAS No: 124245-33-6 Catalog No: AG000LS0 MDL No:
Product Description
Catalog Number:
AG000LS0
Chemical Name:
Pyridinium, 3-[[(4-chlorophenyl)amino]carbonyl]-1-[2-(dodecylamino)-2-oxoethyl]-, chloride (1:1)
CAS Number:
124245-33-6
Molecular Formula:
C26H37Cl2N3O2
Molecular Weight:
494.4969
IUPAC Name:
N-(4-chlorophenyl)-1-[2-(dodecylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide;chloride
InChI:
InChI=1S/C26H36ClN3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-18-28-25(31)21-30-19-12-13-22(20-30)26(32)29-24-16-14-23(27)15-17-24;/h12-17,19-20H,2-11,18,21H2,1H3,(H-,28,29,31,32);1H
InChI Key:
RGWILTWJTKXYBU-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCNC(=O)C[n+]1cccc(c1)C(=O)Nc1ccc(cc1)Cl.[Cl-]
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
493.226g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
494.501g/mol
Monoisotopic Mass:
493.226g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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