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Home > Indoles and Oxindole > 111469-81-9
111469-81-9 | Naltrindole Hydrochloride
CAS No: 111469-81-9 Catalog No: AG0082A7 MDL No:
Product Description
Catalog Number:
AG0082A7
Chemical Name:
Naltrindole Hydrochloride
CAS Number:
111469-81-9
Molecular Formula:
C26H27ClN2O3
Molecular Weight:
450.9572
IUPAC Name:
22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride
InChI:
InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H
InChI Key:
KNJKRQXCFJCQHC-UHFFFAOYSA-N
SMILES:
Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2cccc1)CC1CC1.Cl
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.171g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
450.963g/mol
Monoisotopic Mass:
450.171g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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