4,4'-(ethane-1,2-diyldipiperidine-4,1-diyl)bis(7-chloroquinazoline) 52791-50-1

Details:

Identification and Related Records
【Name】
4,4'-(ethane-1,2-diyldipiperidine-4,1-diyl)bis(7-chloroquinazoline)
【Iupac name】
7-chloro-4-[4-[2-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]ethyl]
piperidin-1-yl]quinazoline
【CAS Registry number】
52791-50-1
【Synonyms】
7-chloro-4-(4-(2-(1-(7-chloro-4-quinazolinyl)-4-piperidinyl)ethyl)-1-piperidinyl)quinazoline
【Molecular Formula】
C28H30Cl2N6 (Products with the same molecular formula)
【Molecular Weight】
521.484
【Inchi】
InChI=1/C28H30Cl2N6/c29-21-3-5-23-25(15-21)31-17-33-27(23)35-11-7-19(8-12-35)1-2-20-9-13-36(14-10-20)28-24-6-4-22(30)16-26(24)32-18-34-28/h3-6,15-20H,1-2,7-14H2
【Canonical SMILES】
C1CN(CCC1CCC2CCN(CC2)C3=NC=NC4=C3C=CC(=C4)Cl)C5=NC=NC6=C5C=CC(=C6)Cl
【MOL File】
52791-50-1.mol
Chemical and Physical Properties
【Density】
1.297g/cm3
【Boiling Point】
702.4°C at 760 mmHg
【Refractive Index】
1.653
【Flash Point】
378.6°C
【Computed Properties】
Molecular Weight:521.484 [g/mol]
Molecular Formula:C28H30Cl2N6
XLogP3-AA:7.6
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:5
Exact Mass:520.1909
MonoIsotopic Mass:520.1909
Topological Polar Surface Area:58
Heavy Atom Count:36
Formal Charge:0
Complexity:640
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Cation Count:4
Feature 3D Ring Count:6
Effective Rotor Count:7.4
Conformer Sampling RMSD:1
CID Conformer Count:204