Sempervirine

CAT: 0926-GAA88299-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA88299-02Size:50 mg

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CAS Number

6882-99-1

MDL Number

MFCD01459235

Smiles

C1CCC2=C[N+]3=C (C=C2C1) C4=C (C=C3) C5=CC=CC=C5N4

Molecular Formula

C19H17N2+

Molecular Weight

273.4 g/mol

Controlled

Chemical Information

Sempervirine cation

UQVUEULZDJRMJR-UHFFFAOYSA-O has been reported in Gelsemium elegans with data available.

CAS Number	6882-99-1
PubChem CID	165550
IUPAC Name	16,17,18,19-tetrahydro-3H-yohimban-13-ium
Molecular Formula	C19H17N2+
Molecular Weight	273.4
XLogP	5.7
Topological Polar Surface Area	19.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	1
Complexity	395

SMILES

C1CCC2=C[N+]3=C(C=C2C1)C4=C(C=C3)C5=CC=CC=C5N4

InChI

InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1

InChIKey

UQVUEULZDJRMJR-UHFFFAOYSA-O

Chemical Structure

2D Structure

CAS: 6882-99-1

CID: 165550

Formula: C19H17N2+

MW: 273.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	273.4
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	273.139173551
Monoisotopic Mass	273.139173551
Topological Polar Surface Area	19.9 Å²
Heavy Atom Count	21
Formal Charge	1
Complexity	395
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
CS-BT-00586	Sempervirine
HY-N7507A	Sempervirine (nitrate)
T34612	Sempervirine methochloride
GTR19228377	Sempervirine nitrate
GTR19280494-01	Sempervirine nitric acid