7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C27H33N4O5S+ — CID 136940083

About 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940083) has the molecular formula C27H33N4O5S+ and a molecular weight of 525.65 g/mol. Its IUPAC name is 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136940083
• Molecular Formula: C27H33N4O5S+
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.22
• IUPAC Name: 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(OC)c(OC)c1OC
• InChI: InChI=1S/C27H32N4O5S/c1-6-7-8-11-16-37-27-28-25(33)22-18-12-9-10-13-20(18)30(17(2)32)26(31(22)29-27)19-14-15-21(34-3)24(36-5)23(19)35-4/h9-10,12-15,26H,6-8,11,16H2,1-5H3/p+1
• InChIKey: DDZMYYLEYBKAGW-UHFFFAOYSA-O
• XLogP: 4.34
• TPSA: 97.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940083) is 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(OC)c(OC)c1OC.

What is the InChIKey of 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is DDZMYYLEYBKAGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N4O5S/c1-6-7-8-11-16-37-27-28-25(33)22-18-12-9-10-13-20(18)30(17(2)32)26(31(22)29-27)19-14-15-21(34-3)24(36-5)23(19)35-4/h9-10,12-15,26H,6-8,11,16H2,1-5H3/p+1.

What are the key properties of 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 525.65 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).