Hexoprenaline

CAT: 0926-FH158621-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FH158621-05Size:50 mg

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CAS Number

3215-70-1

MDL Number

MFCD00867050

Smiles

C1=CC (=C (C=C1C (CNCCCCCCNCC (C2=CC (=C (C=C2) O) O) O) O) O) O

Controlled

Chemical Information

Hexoprenaline

Hexoprenaline is a stimulant of beta 2 adrenergic receptors. It is used as a bronchodilator, antiasthmatic, and tocolytic agent.

CAS Number	3215-70-1
PubChem CID	3609
IUPAC Name	4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
Molecular Formula	C22H32N2O6
Molecular Weight	420.5
XLogP	1.1
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Heavy Atom Count	30
Formal Charge	0
Complexity	417

SMILES

C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O

InChI

InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

InChIKey

OXLZNBCNGJWPRV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3215-70-1

CID: 3609

Formula: C22H32N2O6

MW: 420.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	420.5
XLogP3	1.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	420.22603674
Monoisotopic Mass	420.22603674
Topological Polar Surface Area	145 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	417
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes