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Serpentine

CAT: 0926-TAA78624-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-TAA78624-02Size:2 mg
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CAS Number
18786-24-8
MDL Number
MFCD00242680
Smiles
CC1C2C[N+]3=C (CC2C (=CO1) C (=O) OC) C4=C (C=C3) C5=CC=CC=C5N4
Molecular Formula
C21H21N2O3+
Molecular Weight
349.4 g/mol
Controlled
No

Chemical Information

(+)-Serpentine

Serpentine(1+) is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.

CAS Number18786-24-8
PubChem CID73391
IUPAC Namemethyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
Molecular FormulaC21H21N2O3+
Molecular Weight349.4
XLogP3.1
Topological Polar Surface Area55.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge1
Complexity606
SMILES
C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
InChI
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
InChIKey
WYTGDNHDOZPMIW-VBNZEHGJSA-O
Chemical Structure
2D Structure
2D structure of (+)-Serpentine
CAS: 18786-24-8
CID: 73391
Formula: C21H21N2O3+
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass349.15521754
Monoisotopic Mass349.15521754
Topological Polar Surface Area55.2 Ų
Heavy Atom Count26
Formal Charge1
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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