Oxazine 170perchlorate

CAT: 0926-FO147762-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FO147762-01Size:2 g

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CAS Number

62669-60-7

MDL Number

MFCD00042010

Smiles

CCNC1=CC2=C (C3=CC=CC=C31) N=C4C=C (C (=[NH+]CC) C=C4O2) C.[O-]Cl (=O) (=O) =O

Molecular Formula

C21H22ClN3O5

Molecular Weight

431.87 g/mol

Controlled

Chemical Information

Oxazine 170 perchlorate

CAS Number	62669-60-7
PubChem CID	93338
IUPAC Name	ethyl-[5-(ethylamino)-10-methylbenzo[a]phenoxazin-9-ylidene]azanium perchlorate
Molecular Formula	C21H22ClN3O5
Molecular Weight	431.9
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	741

SMILES

CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=C(C(=[NH+]CC)C=C4O2)C.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C21H21N3O.ClHO4/c1-4-22-16-11-19-18(10-13(16)3)24-21-15-9-7-6-8-14(15)17(23-5-2)12-20(21)25-19;2-1(3,4)5/h6-12,23H,4-5H2,1-3H3;(H,2,3,4,5)

InChIKey

CBXAZZAYBZVPEZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62669-60-7

CID: 93338

Formula: C21H22ClN3O5

MW: 431.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	431.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	431.1247985
Monoisotopic Mass	431.1247985
Topological Polar Surface Area	122 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	741
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	2
Compound Is Canonicalized	Yes

Catalog	Name
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