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Nabitan hydrochloride

CAT: 0013-GTR19196984-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196984-01Size:25 mg
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Description
Nabitan hydrochloride
CAS Number
49637-08-3
Smiles
Cl.CCCCCC (C) C (C) c1cc (OC (=O) CCCN2CCCCC2) c2C3=C (CCN (CC#C) C3) C (C) (C) Oc2c1 |t:26|
Molecular Formula
C35H53ClN2O3
Molecular Weight
585.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nabitan Hydrochloride
CAS Number49637-08-3
PubChem CID39502
IUPAC Name[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride
Molecular FormulaC35H53ClN2O3
Molecular Weight585.3
Topological Polar Surface Area42
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity911
SMILES
CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4.Cl
InChI
InChI=1S/C35H52N2O3.ClH/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28;/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3;1H
InChIKey
KWXQFOPVLBPXHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nabitan Hydrochloride
CAS: 49637-08-3
CID: 39502
Formula: C35H53ClN2O3
MW: 585.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass584.3744713
Monoisotopic Mass584.3744713
Topological Polar Surface Area42 Ų
Heavy Atom Count41
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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