(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

C52H44N6O2+2 — CID 59998615

IUPAC(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc(N3CCN(c4cc(/C=C5/Oc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C52H44N6O2/c1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/q+2
InChIKeyYAAONIFBGXOACM-UHFFFAOYSA-N
MW784.96 g/mol
LogP9.53
Rot. Bonds6

About (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (PubChem CID 59998615) has the molecular formula C52H44N6O2+2 and a molecular weight of 784.96 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
PubChem CID59998615
Molecular FormulaC52H44N6O2+2
Molecular Weight784.96 g/mol
Exact Mass784.35
IUPAC Name(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc(N3CCN(c4cc(/C=C5/Oc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C52H44N6O2/c1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/q+2
InChIKeyYAAONIFBGXOACM-UHFFFAOYSA-N
XLogP9.53
TPSA39.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

YoYo-1
CID 6438136
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
2-[4-(2-Methoxyphenyl)piperazin-1-yl]quinoline
CID 5199379
2-(4-methoxy-phenyl)-1-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline
CID 10389831
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinolin-2-amine
CID 22998900
1-(2-(2-Quinolinylamino)ethyl)-4-(2-methoxyphenyl)piperazine
CID 23290959
CID 137628645
CID 137628645
3-[2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 1526406
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)quinolin-2-amine
CID 24805674
1-[(4-Methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 11327629
Eburnamenin-14(15H)-one, O-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)oxime, hydrochloride, hydrate, (3-alpha,16-alpha)-, (2:6:1)
CID 71300738
YoYo-3
CID 6444584

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The IUPAC name of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (CID 59998615) is (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.
What is the SMILES notation for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The canonical SMILES for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is CN1/C(=C\c2cc(N3CCN(c4cc(/C=C5/Oc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Oc2ccccc21.
What is the InChIKey of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The InChIKey is YAAONIFBGXOACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N6O2/c1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/q+2.
What are the key properties of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole has a molecular weight of 784.96 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 59998615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).