acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine

C23H32ClN5OS — CID 144853678

About acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine

acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine (PubChem CID 144853678) has the molecular formula C23H32ClN5OS and a molecular weight of 462.06 g/mol. Its IUPAC name is acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine.

Molecular Properties

• Compound Name: acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
• PubChem CID: 144853678
• Molecular Formula: C23H32ClN5OS
• Molecular Weight: 462.06 g/mol
• Exact Mass: 461.20
• IUPAC Name: acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
• SMILES: CC.CC=O.CNC.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C17H15ClN4S.C2H7N.C2H4O.C2H6/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-3-2;1-2-3;1-2/h4-7H,8H2,1-3H3;3H,1-2H3;2H,1H3;1-2H3
• InChIKey: CFYINCKJZAEHLE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine?

The IUPAC name of acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine (CID 144853678) is acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine.

What is the SMILES notation for acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine?

The canonical SMILES for acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine is CC.CC=O.CNC.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine?

The InChIKey is CFYINCKJZAEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S.C2H7N.C2H4O.C2H6/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-3-2;1-2-3;1-2/h4-7H,8H2,1-3H3;3H,1-2H3;2H,1H3;1-2H3.

What are the key properties of acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine?

acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine has a molecular weight of 462.06 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine is sourced from PubChem (CID 144853678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).