sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide

C99H106F12N3NaO12S4 — CID 158538442

About sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide

sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide (PubChem CID 158538442) has the molecular formula C99H106F12N3NaO12S4 and a molecular weight of 1909.18 g/mol. Its IUPAC name is sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide
• PubChem CID: 158538442
• Molecular Formula: C99H106F12N3NaO12S4
• Molecular Weight: 1909.18 g/mol
• Exact Mass: 1907.64
• IUPAC Name: sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide
• SMILES: CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.[H][H].[Na+].[OH-]
• InChI: InChI=1S/2C28H30F3NO3S.C26H26F3NO3S.C12H7F3OS.C5H10O.Na.H2O.H2/c2*1-4-34-26(33)27(2,3)35-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(36-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-5-3-2-4-6-5;;;/h2*5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);1-7H;5H,2-4H2,1H3;;1H2;1H/q;;;;;+1;;/p-1
• InChIKey: HOFMAOUCAJSIEY-UHFFFAOYSA-M
• XLogP: 22.29
• TPSA: 183.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.18
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide?

The IUPAC name of sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide (CID 158538442) is sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide.

What is the SMILES notation for sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide?

The canonical SMILES for sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide is CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.[H][H].[Na+].[OH-].

What is the InChIKey of sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide?

The InChIKey is HOFMAOUCAJSIEY-UHFFFAOYSA-M. The full InChI is InChI=1S/2C28H30F3NO3S.C26H26F3NO3S.C12H7F3OS.C5H10O.Na.H2O.H2/c2*1-4-34-26(33)27(2,3)35-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(36-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-5-3-2-4-6-5;;;/h2*5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);1-7H;5H,2-4H2,1H3;;1H2;1H/q;;;;;+1;;/p-1.

What are the key properties of sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide?

sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide has a molecular weight of 1909.18 g/mol, XLogP of 22.29, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;molecular hydrogen;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;hydroxide is sourced from PubChem (CID 158538442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).