Centhaquin

CAT: 0127-BUP06145-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06145-06Size:200 mg

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CAS Number

57961-90-7

Synonyms

PMZ-2010, Centhaquine

Purity

=98%

Smiles

Cc1cccc(c1)N1CCN(CCc2ccc3ccccc3n2)CC1

Chemical Information

Centhaquine

Centhaquine is under investigation in clinical trial NCT04045327 (Efficacy of PMZ-2010 (Centhaquine) a Resuscitative Agent for Hypovolemic Shock).

CAS Number	57961-90-7
PubChem CID	162163
IUPAC Name	2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
Molecular Formula	C22H25N3
Molecular Weight	331.5
XLogP	4.5
Topological Polar Surface Area	19.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	404

SMILES

CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

InChIKey

UJNWGFBJUHIJKK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57961-90-7

CID: 162163

Formula: C22H25N3

MW: 331.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	331.5
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	331.204847810
Monoisotopic Mass	331.204847810
Topological Polar Surface Area	19.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	404
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
Compound Is Canonicalized	Yes