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38914-76-0 | benzoxazolium, 3-ethyl-2-(3-(3-ethyl-2(3h)-benzoxazolylidene)-1-propenyl)-
CAS No: 38914-76-0 Catalog No: AG0077CP MDL No:
Product Description
Catalog Number:
AG0077CP
Chemical Name:
benzoxazolium, 3-ethyl-2-(3-(3-ethyl-2(3h)-benzoxazolylidene)-1-propenyl)-
CAS Number:
38914-76-0
Molecular Formula:
C21H21N2O2+
Molecular Weight:
333.4036
IUPAC Name:
1-methoxy-4-[4-(1-sulfosulfanylpropan-2-ylamino)butyl]benzene
InChI:
InChI=1S/C14H23NO4S2/c1-12(11-20-21(16,17)18)15-10-4-3-5-13-6-8-14(19-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,16,17,18)
InChI Key:
ODCRDIUZBXHSBN-UHFFFAOYSA-N
SMILES:
CC[n+]1c(C=CC=c2oc3c(n2CC)cccc3)oc2c1cccc2
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.107g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
333.461g/mol
Monoisotopic Mass:
333.107g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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