(6E)-6-[[2-[N-[2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]anilino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one 52761-19-0

Details:

Identification and Related Records
【Name】
6-[({2-[(2-{[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}ethyl)(phenyl)amino]ethyl}amino)methylidene]cyclohexa-2,4-dien-1-one
【CAS Registry number】
52761-19-0
【Synonyms】
AC1NSB35
6-[[2-[N-[2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]anilino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
【Molecular Formula】
C24H25N3O2 (Products with the same molecular formula)
【Molecular Weight】
387.4742
【Inchi】
InChI=1/C24H25N3O2/c28-23-12-6-4-8-20(23)18-25-14-16-27(22-10-2-1-3-11-22)17-15-26-19-21-9-5-7-13-24(21)29/h1-13,18-19,25-26H,14-17H2/b20-18+,21-19u
【Canonical SMILES】
C1=CC=C(C=C1)N(CCNC=C2C=CC=CC2=O)CCNC=C3C=CC=CC3=O
【Isomers smiles】
C1=CC=C(C=C1)N(CCNC=C2C=CC=CC2=O)CCN/C=C/3\C=CC=CC3=O
Chemical and Physical Properties
【Density】
1.285g/cm3
【Boiling Point】
622.2°C at 760 mmHg
【Refractive Index】
1.722
【Flash Point】
330.1°C
【Computed Properties】
Molecular Weight:387.4742 [g/mol]
Molecular Formula:C24H25N3O2
XLogP3-AA:5.3
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:9
Tautomer Count:10
Exact Mass:387.194677
MonoIsotopic Mass:387.194677
Topological Polar Surface Area:61.4
Heavy Atom Count:29
Formal Charge:0
Complexity:709
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:9
Conformer Sampling RMSD:1.2
CID Conformer Count:224