1-[2-{[(2-Butoxyphenyl)carbamoyl]oxy}-3-(diethylammonio)propyl]pyrrolidinium dichloride
Basic information
- CAS
105404-38-4- Standard SMILES
CCCCOc1ccccc1NC(=O)OC(C[NH+](CC)CC)C[NH+]1CCCC1.[Cl-].[Cl-]- InChIKey
DVUGMXTYVZSYBZ-UHFFFAOYSA-N- Molecular formula
- C22H39Cl2N3O3
- Average molar mass
- 464.5 g/mol
- Monoisotopic mass
- 463.2368475
Names & identifiers
- Preferred name
- 1-[2-{[(2-Butoxyphenyl)carbamoyl]oxy}-3-(diethylammonio)propyl]pyrrolidinium dichloride
- IUPAC
- [2-[(2-butoxyphenyl)carbamoyloxy]-3-pyrrolidin-1-ium-1-ylpropyl]-diethylazanium dichloride
- English name
- [2-[(2-butoxyphenyl)carbamoyloxy]-3-(2,3,4,5-tetrahydropyrrol-1-yl)pro pyl]-diethyl-azanium dichloride
- Molecular formula
- C22H38ClN3O3
- Molecular weight
- 428.01
Names & synonyms
105404-38-4DTXSID702756471-[2-{[(2-butoxyphenyl)carbamoyl]oxy}-3-(diethylammonio)propyl]pyrrolidinium dichloride1-[2-{[(2-Butoxyphenyl)carbamoyl]oxy}-3-(diethylazaniumyl)propyl]pyrrolidin-1-ium dichloride[2-[(2-butoxyphenyl)carbamoyloxy]-3-(2,3,4,5-tetrahydropyrrol-1-yl)pro pyl]-diethyl-azanium dichloride
Database identifiers
- CAS
105404-38-4- PubChem CID
- 59995
- DTXSID
DTXSID70275647
Properties
Computed structural properties
- Topological polar surface area
- 56.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 13
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 425
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