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869199-25-7 | Piperidine, 4-(phenylmethyl)-, phosphate (2:3)
CAS No: 869199-25-7 Catalog No: AG004LA4 MDL No:
Product Description
Catalog Number:
AG004LA4
Chemical Name:
Piperidine, 4-(phenylmethyl)-, phosphate (2:3)
CAS Number:
869199-25-7
Molecular Formula:
C24H43N2O12P3
Molecular Weight:
644.5257
IUPAC Name:
4-benzylpiperidine;phosphoric acid
InChI:
InChI=1S/2C12H17N.3H3O4P/c2*1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;3*1-5(2,3)4/h2*1-5,12-13H,6-10H2;3*(H3,1,2,3,4)
InChI Key:
PXJCDXDFYZUJIF-UHFFFAOYSA-N
SMILES:
N1CCC(CC1)Cc1ccccc1.N1CCC(CC1)Cc1ccccc1.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
644.203g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
644.531g/mol
Monoisotopic Mass:
644.203g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
257A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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