SQ609

CAT: 0127-BUP02896-06Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02896-06Size:500 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

627052-25-9

Purity

=98%

Smiles

OC1CCN(CC2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)CC1

Chemical Information

SQ-609

an antitubercular agent; structure in first source

CAS Number	627052-25-9
PubChem CID	9841182
IUPAC Name	1-[[1-(1-adamantylmethyl)piperidin-4-yl]methyl]piperidin-4-ol
Molecular Formula	C22H38N2O
Molecular Weight	346.5
XLogP	3.8
Topological Polar Surface Area	26.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	421

SMILES

C1CN(CCC1CN2CCC(CC2)O)CC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H38N2O/c25-21-3-7-23(8-4-21)15-17-1-5-24(6-2-17)16-22-12-18-9-19(13-22)11-20(10-18)14-22/h17-21,25H,1-16H2

InChIKey

YUBKDPOCUHUSLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 627052-25-9

CID: 9841182

Formula: C22H38N2O

MW: 346.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.5
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	346.298413840
Monoisotopic Mass	346.298413840
Topological Polar Surface Area	26.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	421
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

Catalog	Name
GTR19189981-01	SQ609