Miramistin Impurity 1

CAT: 1299-RM-M106201-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M106201-01Size:10 mg

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CAS Number

15809-19-5

Synonyms

N-benzyl-N, N-dimethyl-3-tetradecanamidopropan-1-aminium chloride

Molecular Formula

C26H47N2O Cl

Molecular Weight

403.67 35.45

Target Alternative Name

Miramistin

Product Name Synonym

N-benzyl-N, N-dimethyl-3-tetradecanamidopropan-1-aminium chloride

Chemical Information

Myramistin

do not confuse with alkamides

CAS Number	15809-19-5
PubChem CID	72949
IUPAC Name	benzyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium chloride
Molecular Formula	C26H47ClN2O
Molecular Weight	439.1
Topological Polar Surface Area	29.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Heavy Atom Count	30
Formal Charge	0
Complexity	388

SMILES

CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

InChI

InChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H

InChIKey

JQQZCIIDNVIQKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15809-19-5

CID: 72949

Formula: C26H47ClN2O

MW: 439.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	439.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Exact Mass	438.3376918
Monoisotopic Mass	438.3376918
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	388
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

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Catalog	Name
TRC-M365035-50MG	Miramistin
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