chempirical

Dioc6

C29H37IN2O2CAS 53213-82-4572.53 g/mol

Open in Covalent MOL file
NO+NOI−
AlkeneEtherTertiary amine

Properties

Molecular formula
C29H37IN2O2
Molar mass
572.53 g/mol
Exact mass
572.1900 Da
logP
5.43Crippen estimate
Polar surface area
28.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
12

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
53213-82-4
SMILES
CCCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCCC)Oc2ccccc21.[I-]
InChIKey
XVLXYDXJEKLXHN-UHFFFAOYSA-M
InChI
InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1

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Names and synonyms

7 names
  • Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1)
  • Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide
  • 3,3′-Dihexyloxacarbocyanine iodide
  • NK 2280
  • DiOC6(3)
  • D 273
  • 3-Hexyl-2-(3-(3-hexylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)-3H-benzo[d]oxazol-1-ium iodide

Work with Dioc6

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-1-octyl-1H-indole42951-39-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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