acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline

C38H57ClFN5O3 — CID 143763927

About acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline

acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline (PubChem CID 143763927) has the molecular formula C38H57ClFN5O3 and a molecular weight of 686.36 g/mol. Its IUPAC name is acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline.

Molecular Properties

• Compound Name: acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline
• PubChem CID: 143763927
• Molecular Formula: C38H57ClFN5O3
• Molecular Weight: 686.36 g/mol
• Exact Mass: 685.41
• IUPAC Name: acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline
• SMILES: CC=O.CCCCC(COC(C)=O)N(C)C.CCCn1c(C)nnc1CC.CCc1cccc(F)c1Cl.Cc1cc2ccccc2cn1
• InChI: InChI=1S/C10H21NO2.C10H9N.C8H8ClF.C8H15N3.C2H4O/c1-5-6-7-10(11(3)4)8-13-9(2)12;1-8-6-9-4-2-3-5-10(9)7-11-8;1-2-6-4-3-5-7(10)8(6)9;1-4-6-11-7(3)9-10-8(11)5-2;1-2-3/h10H,5-8H2,1-4H3;2-7H,1H3;3-5H,2H2,1H3;4-6H2,1-3H3;2H,1H3
• InChIKey: WEAUYUXVHBDUIU-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.36
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline?

The IUPAC name of acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline (CID 143763927) is acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline.

What is the SMILES notation for acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline?

The canonical SMILES for acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline is CC=O.CCCCC(COC(C)=O)N(C)C.CCCn1c(C)nnc1CC.CCc1cccc(F)c1Cl.Cc1cc2ccccc2cn1.

What is the InChIKey of acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline?

The InChIKey is WEAUYUXVHBDUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C10H9N.C8H8ClF.C8H15N3.C2H4O/c1-5-6-7-10(11(3)4)8-13-9(2)12;1-8-6-9-4-2-3-5-10(9)7-11-8;1-2-6-4-3-5-7(10)8(6)9;1-4-6-11-7(3)9-10-8(11)5-2;1-2-3/h10H,5-8H2,1-4H3;2-7H,1H3;3-5H,2H2,1H3;4-6H2,1-3H3;2H,1H3.

What are the key properties of acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline?

acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline has a molecular weight of 686.36 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline is sourced from PubChem (CID 143763927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).