3-[6-ethoxycarbonyl-2-[(E,3E)-3-(5-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
Basic information
- CAS
32634-40-5- Standard SMILES
CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=C/c1n(CCCS(=O)(=O)[O-])c3cc(C(=O)OCC)ccc3[n+]1CC)N2CC- InChIKey
KQWVLCVNSSNCQU-UHFFFAOYSA-N- Molecular formula
- C32H40N4O7S
- Average molar mass
- 624.7 g/mol
- Monoisotopic mass
- 624.2617708
Names & identifiers
- Preferred name
- 3-[6-ethoxycarbonyl-2-[(E,3E)-3-(5-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
- IUPAC
- 3-[6-ethoxycarbonyl-2-[(E,3E)-3-(5-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
- English name
- 5-Carbethoxy-1-ethyl-3-(3-sulfopropyl)-2-[3-(5-carbethoxy-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1H-benzimidazolium inner salt
- Molecular formula
- C32H40N4O7S
- Molecular weight
- 624.75
Names & synonyms
32634-40-53-(5-(ethoxycarbonyl)-2-{3-[5-(ethoxycarbonyl)-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]-1-propen-1-yl}-1-ethyl-1H-3,1-benzimidazol-3-ium-3-yl)-1-propanesulfonateSTK396360AKOS0054308993-[6-ethoxycarbonyl-2-[(E,3E)-3-(5-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonateST510577023-(2-{(1E)-3-[5-(ethoxycarbonyl)-1,3-diethyl(3-hydrobenzimidazol-2-ylidene)]pr op-1-enyl}-5-(ethoxycarbonyl)-1-ethylbenzimidazol-3-yl)propanesulfonic acid3-[5-(ethoxycarbonyl)-2-{(1E,3E)-3-[5-(ethoxycarbonyl)-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]prop-1-en-1-yl}-1-ethyl-1H-3,1-benzimidazol-3-ium-3-yl]propane-1-sulfonate5-Carbethoxy-1-ethyl-3-(3-sulfopropyl)-2-[3-(5-carbethoxy-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1H-benzimidazolium inner salt3-((2E)-6-(ETHOXYCARBONYL)-2-{3-[5-(ETHOXYCARBONYL)-1,3-DIETHYL-3H-BENZIMIDAZOL-1-IUM-2-YL]-2-PROPENYLIDENE}-3-ETHYL-2,3-DIHYDRO-1H-BENZIMIDAZOL-1-YL)-1-PROPANESULFONATE
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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