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201304-22-5 | 1-Piperidineacetic acid, 4-[4-[4-(aminoiminomethyl)phenyl]-1-piperazinyl]-, hydrochloride (1:1)
CAS No: 201304-22-5 Catalog No: AG002DBH MDL No:
Product Description
Catalog Number:
AG002DBH
Chemical Name:
1-Piperidineacetic acid, 4-[4-[4-(aminoiminomethyl)phenyl]-1-piperazinyl]-, hydrochloride (1:1)
CAS Number:
201304-22-5
Molecular Formula:
C18H28ClN5O2
Molecular Weight:
381.9002
IUPAC Name:
2-[4-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride
InChI:
InChI=1S/C18H27N5O2.3ClH/c19-20-13-15-1-3-16(4-2-15)22-9-11-23(12-10-22)17-5-7-21(8-6-17)14-18(24)25;;;/h1-4,13,17H,5-12,14,19H2,(H,24,25);3*1H/b20-13+;;;
InChI Key:
JUUSRWHYSREAKX-CNMPVOTBSA-N
SMILES:
NN=Cc1ccc(cc1)N1CCN(CC1)C1CCN(CC1)CC(=O)O.Cl
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
453.147g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
454.821g/mol
Monoisotopic Mass:
453.147g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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