acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

C40H54ClF3N8O6S2 — CID 162209009

About acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 162209009) has the molecular formula C40H54ClF3N8O6S2 and a molecular weight of 899.50 g/mol. Its IUPAC name is acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 162209009
• Molecular Formula: C40H54ClF3N8O6S2
• Molecular Weight: 899.50 g/mol
• Exact Mass: 898.32
• IUPAC Name: acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Cl.CC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CNCC4)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O2S.C17H24N4OS.C2H3ClO.C2HF3O2/c1-12(24)23-9-8-16-15(10-23)17-18(20-11-21-19(17)26-16)25-14-6-4-13(5-7-14)22(2)3;1-21(2)11-3-5-12(6-4-11)22-16-15-13-9-18-8-7-14(13)23-17(15)20-10-19-16;1-2(3)4;3-2(4,5)1(6)7/h11,13-14H,4-10H2,1-3H3;10-12,18H,3-9H2,1-2H3;1H3;(H,6,7)
• InChIKey: OSZFAVGDTPOSTG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 163.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.50
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 162209009) is acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is CC(=O)Cl.CC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CNCC4)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is OSZFAVGDTPOSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.C17H24N4OS.C2H3ClO.C2HF3O2/c1-12(24)23-9-8-16-15(10-23)17-18(20-11-21-19(17)26-16)25-14-6-4-13(5-7-14)22(2)3;1-21(2)11-3-5-12(6-4-11)22-16-15-13-9-18-8-7-14(13)23-17(15)20-10-19-16;1-2(3)4;3-2(4,5)1(6)7/h11,13-14H,4-10H2,1-3H3;10-12,18H,3-9H2,1-2H3;1H3;(H,6,7).

What are the key properties of acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?

acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 899.50 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162209009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).