Basic information
- Standard SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(OCCN1CCCCCC1)C(c1ccsc1)C1CCCCC1- InChIKey
XMGJGSKRRWXOIF-UHFFFAOYSA-N- Molecular formula
- C26H39NO9S
- Average molar mass
- 541.7 g/mol
- Monoisotopic mass
- 541.234553
Names & identifiers
- Preferred name
- Cetiedil Citrate
- IUPAC
- 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate;2-hydroxypropane-1,2,3-tricarboxylic acid
- English name
- 2-(hexahydro-1H-azepin-1-yl)ethyl alpha-cyclohexylthiophene-3-acetate, compound with citric acid (1:1)
- Molecular formula
- C26H39NO9S
- Molecular weight
- 541.65416
Names & synonyms
Cetiedil citrateCelsisStrateneVasocet16286-69-4IE65P4OE02DTXSID20936756RefChem:124695DTXCID801365354240-381-2Cetiedil citrate [USAN]NSC662129
Show more names
2-(Azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate 2-hydroxypropane-1,2,3-tricarboxylate2-(hexahydro-1H-azepin-1-yl)ethyl ?-cyclohexylthiophene-3-acetate, compound with citric acid (1:1)
2-(Hexahydro-1H-azepin-1-yl)ethyl alpha-cyclohexyl-3-thiopheneacetate citrate (1:1)Cetiedil citrate (USAN)2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate;2-hydroxypropane-1,2,3-tricarboxylic acidUNII-IE65P4OE02EINECS 240-381-2Celsis (TN)2-(Hexahydro-1H-azepin-1-yl)ethyl alpha-cyclohexylthiophene-3-acetate, compound with citric acid (1:1)CETIEDIL CITRATE [MI]
Database identifiers
- CAS
16286-69-4- PubChem CID
- 66383
- DTXSID
DTXSID20936756- ChEMBL
CHEMBL1968477- UNII
- IE65P4OE02
- EC Number
- 240-381-2
Properties
Computed structural properties
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 603
Physicochemical properties
- Melting point
- 115 ° · 115°
- FDA UNII
- 65 P4OE02 · IE65P4OE02
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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