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Home > Other Heterocycles > 19847-08-6
19847-08-6 | Pimelic acid, bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]non-9-yl)ethyl] ester tetrahydrochloride (8CI)
CAS No: 19847-08-6 Catalog No: AG002BJD MDL No:
Product Description
Catalog Number:
AG002BJD
Chemical Name:
Pimelic acid, bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]non-9-yl)ethyl] ester tetrahydrochloride (8CI)
CAS Number:
19847-08-6
Molecular Formula:
C27H52Cl4N4O4
Molecular Weight:
638.5382
IUPAC Name:
bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] heptanedioate;tetrahydrochloride
InChI:
InChI=1S/C27H48N4O4.4ClH/c1-28-18-22-8-6-9-23(19-28)30(22)14-16-34-26(32)12-4-3-5-13-27(33)35-17-15-31-24-10-7-11-25(31)21-29(2)20-24;;;;/h22-25H,3-21H2,1-2H3;4*1H
InChI Key:
AZCAYVGDYSGPJJ-UHFFFAOYSA-N
SMILES:
CN1CC2CCCC(C1)N2CCOC(=O)CCCCCC(=O)OCCN1C2CCCC1CN(C2)C.Cl.Cl.Cl.Cl
Properties
Complexity:
608
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
638.271g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
638.537g/mol
Monoisotopic Mass:
636.274g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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