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124179-26-6 | Pyridinium, 3-[[(4-chlorophenyl)amino]carbonyl]-1-[2-(dodecyloxy)-2-oxoethyl]-, chloride (1:1)
CAS No: 124179-26-6 Catalog No: AG000LN5 MDL No:
Product Description
Catalog Number:
AG000LN5
Chemical Name:
Pyridinium, 3-[[(4-chlorophenyl)amino]carbonyl]-1-[2-(dodecyloxy)-2-oxoethyl]-, chloride (1:1)
CAS Number:
124179-26-6
Molecular Formula:
C26H36Cl2N2O3
Molecular Weight:
495.4816
IUPAC Name:
dodecyl 2-[3-[(4-chlorophenyl)carbamoyl]pyridin-1-ium-1-yl]acetate;chloride
InChI:
InChI=1S/C26H35ClN2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-19-32-25(30)21-29-18-12-13-22(20-29)26(31)28-24-16-14-23(27)15-17-24;/h12-18,20H,2-11,19,21H2,1H3;1H
InChI Key:
PTKYSXNDFCIJRT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOC(=O)C[n+]1cccc(c1)C(=O)Nc1ccc(cc1)Cl.[Cl-]
NSC Number:
141114
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.21g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
495.485g/mol
Monoisotopic Mass:
494.21g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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