CAS 105618-26-6|nor-BINALTORPHIMINE|9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]hepta...

General Information

Structure

Molecular Formula

C₄₀H₄₅Cl₂N₃O₆

Molecular Mass

734.7078

Exact Mass

733.26854154

Charge

InChI

InChI=1S/C40H43N3O6.2ClH/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19;;/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2;2*1H

InChIKey

JOJPJLHRMGPDPV-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2CC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O)CC1CC1.Cl.Cl

Isomeric Smiles

Cl.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)c1c(CC35O)c2c([nH]1)C1Oc3c4c(CC5N(CCC14C5(O)C2)CC1CC1)ccc3O)CC1CC1

Calculated Properties

JChem

Acid pKa

9.838994

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2741947

LogD (pH = 7.4)

1.2327772

Log P

3.146057

Molar Refractivity

182.091

Polarizability

70.51559

Polar Surface Area

121.65

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

nor-BINALTORPHIMINE17,17'-bis (cyclopropylmethyl)-6,6',7,7'-tetradehydro-4,5,4',5'-diepoxy-6,6'-(imino)[7,7'-bimorphinan]-3,3',14,14'-tetrolnor-BNI

IUPAC Traditional name

9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13(18),14,16,26(36),27,29-octaene-2,7,17,27-tetrol dihydrochloride

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

105618-26-6

PubChem CID

44134576

PubChem SID

162092443

Registration numbers

Properties

Safety Information