10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid

C29H35ClN4O4S — CID 23113348

About 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid

10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid (PubChem CID 23113348) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid
• PubChem CID: 23113348
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid
• SMILES: CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C22H27ClN4O.C7H8O3S/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23;1-6-2-4-7(5-3-6)11(8,9)10/h10-12,14,24H,5-9H2,1-4H3;2-5H,1H3,(H,8,9,10)
• InChIKey: JSMUYLUIUIYGMK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid?

The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid (CID 23113348) is 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid.

What is the SMILES notation for 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid?

The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid?

The InChIKey is JSMUYLUIUIYGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O.C7H8O3S/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23;1-6-2-4-7(5-3-6)11(8,9)10/h10-12,14,24H,5-9H2,1-4H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid?

10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 571.14 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 23113348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).