Quinoline Isoamyl Iodide

CAT: 0127-OR1078260Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1078260Size:25 g

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CAS Number

54899-89-7

Synonyms

Quinoline Isopentyl Iodide

MDL Number

MFCD00060040

Purity

>98.0%

Smiles

CC (C) CC[N+]1=CC=CC2=CC=CC=C21.[I-]

Chemical Information

Quinoline Isoamyl Iodide

CAS Number	54899-89-7
PubChem CID	6097044
IUPAC Name	1-(3-methylbutyl)quinolin-1-ium iodide
Molecular Formula	C14H18IN
Molecular Weight	327.20
Topological Polar Surface Area	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	188

SMILES

CC(C)CC[N+]1=CC=CC2=CC=CC=C21.[I-]

InChI

InChI=1S/C14H18N.HI/c1-12(2)9-11-15-10-5-7-13-6-3-4-8-14(13)15;/h3-8,10,12H,9,11H2,1-2H3;1H/q+1;/p-1

InChIKey

JAHQMMYIQANKBZ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 54899-89-7

CID: 6097044

Formula: C14H18IN

MW: 327.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.20
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	327.04840
Monoisotopic Mass	327.04840
Topological Polar Surface Area	3.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	188
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