Indocyanine Green Impurity 5

CAT: 1596-AR-I03583-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03583-01Size:10 Units

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CAS Number

4185-69-7

Molecular Formula

C11H8N3O4. Cl

Molecular Weight

246.201 35.451

API Name

Indocyanine green

Chemical Information

Pyridinium, 1-(2,4-dinitrophenyl)-, chloride (1:1)

CAS Number	4185-69-7
PubChem CID	77850
IUPAC Name	1-(2,4-dinitrophenyl)pyridin-1-ium chloride
Molecular Formula	C11H8ClN3O4
Molecular Weight	281.65
Topological Polar Surface Area	95.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	319

SMILES

C1=CC=[N+](C=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-].[Cl-]

InChI

InChI=1S/C11H8N3O4.ClH/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12;/h1-8H;1H/q+1;/p-1

InChIKey

UYHMQTNGMUDVIY-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 4185-69-7

CID: 77850

Formula: C11H8ClN3O4

MW: 281.65

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	281.65
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	281.0203334
Monoisotopic Mass	281.0203334
Topological Polar Surface Area	95.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	319
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