Input interpretation
3, 3'-dihexyloxacarbocyanine iodide
Chemical names and formulas
![formula | C_29H_37IN_2O_2 name | 3, 3'-dihexyloxacarbocyanine iodide IUPAC name | 3-hexyl-2-[(E, 3E)-3-(3-hexyl-1, 3-benzoxazol-2-ylidene)prop-1-enyl]-1, 3-benzoxazol-3-ium iodide alternate names | 3, 3'-dihexyl-2, 2'-oxacarbocyanine | 3-hexyl-2-[3-(3-hexyl-2(3H)benzoxazolylidene)-1-propenyl]benzoxazolium iodide | 3-hexyl-2-[(E, 3E)-3-(3-hexyl-1, 3-benzoxazol-2-ylidene)prop-1-enyl]-1, 3-benzoxazol-3-ium iodide mass fractions | C (carbon) 60.8% | H (hydrogen) 6.51% | I (iodine) 22.2% | N (nitrogen) 4.89% | O (oxygen) 5.59%](../image_source/92357d1947d9c45c3ff3f33fe4dcb44b.png)
formula | C_29H_37IN_2O_2 name | 3, 3'-dihexyloxacarbocyanine iodide IUPAC name | 3-hexyl-2-[(E, 3E)-3-(3-hexyl-1, 3-benzoxazol-2-ylidene)prop-1-enyl]-1, 3-benzoxazol-3-ium iodide alternate names | 3, 3'-dihexyl-2, 2'-oxacarbocyanine | 3-hexyl-2-[3-(3-hexyl-2(3H)benzoxazolylidene)-1-propenyl]benzoxazolium iodide | 3-hexyl-2-[(E, 3E)-3-(3-hexyl-1, 3-benzoxazol-2-ylidene)prop-1-enyl]-1, 3-benzoxazol-3-ium iodide mass fractions | C (carbon) 60.8% | H (hydrogen) 6.51% | I (iodine) 22.2% | N (nitrogen) 4.89% | O (oxygen) 5.59%
Structure diagram
Structure diagram
vertex count | 34 edge count | 36 Schultz index | 15338 Wiener index | 3598 Hosoya index | 1.197×10^7 Balaban index | 1.277
Basic properties
molar mass | 572.53 g/mol phase | solid (at STP) melting point | 220 °C
Units
Chemical identifiers
CCCCCC.[I-] InChI identifier | InChI=1/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/fC29H37N2O2.I/h;1h/qm;-1 MDL number | MFCD00011954](../image_source/fe0955c82bcafb504d474b53bb87db67.png)
CAS number | 53213-82-4 Beilstein number | 9312562 PubChem CID number | 9894321 PubChem SID number | 24859130 SMILES identifier | CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-] InChI identifier | InChI=1/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/fC29H37N2O2.I/h;1h/qm;-1 MDL number | MFCD00011954
NFPA label
NFPA label
NFPA health rating | 2 NFPA fire rating | 0 NFPA reactivity rating | 0