(2Z)-3-heptyl-2-[(E)-3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Basic information
- CAS
79953-80-3- Standard SMILES
CCCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCCC)Oc2ccccc21- InChIKey
HLNIQNWYAZOTRE-UHFFFAOYSA-N- Molecular formula
- C31H41N2O2+
- Average molar mass
- 473.7 g/mol
- Monoisotopic mass
- 473.31680356
Overview
See also: 3,3'-Diheptyloxycarbocyanine (preferred).
Names & identifiers
- Preferred name
- (2Z)-3-heptyl-2-[(E)-3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
- IUPAC
- (2Z)-3-heptyl-2-[(E)-3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Names & synonyms
(2Z)-3-heptyl-2-[(E)-3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Database identifiers
- CAS
79953-80-3- PubChem CID
- 5487565
Properties
Computed structural properties
- XLogP
- 10.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 35
- Formal charge
- 1
- Complexity
- 608
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Compound notes
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