tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

C44H61N6O7S2+ — CID 20722592

About tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 20722592) has the molecular formula C44H61N6O7S2+ and a molecular weight of 850.14 g/mol. Its IUPAC name is tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• PubChem CID: 20722592
• Molecular Formula: C44H61N6O7S2+
• Molecular Weight: 850.14 g/mol
• Exact Mass: 849.40
• IUPAC Name: tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)/C(=N\c2ccc([N+]3(CC)CC3NS(C)(=O)=O)cc2C)C2=NS(=O)(=O)c3ccccc3N2C)c1
• InChI: InChI=1S/C44H60N6O7S2/c1-7-9-10-11-12-13-14-15-16-17-18-21-28-57-44(52)34-25-24-32(3)37(30-34)46-43(51)41(42-48-59(55,56)39-23-20-19-22-38(39)49(42)5)45-36-27-26-35(29-33(36)4)50(8-2)31-40(50)47-58(6,53)54/h19-20,22-27,29-30,40,47H,7-18,21,28,31H2,1-6H3/p+1/b45-41-
• InChIKey: RXGCQYRGKPTYJL-INXUWUOZSA-O
• XLogP: 8.33
• TPSA: 163.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.14
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The IUPAC name of tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (CID 20722592) is tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

What is the SMILES notation for tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The canonical SMILES for tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)/C(=N\c2ccc([N+]3(CC)CC3NS(C)(=O)=O)cc2C)C2=NS(=O)(=O)c3ccccc3N2C)c1.

What is the InChIKey of tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The InChIKey is RXGCQYRGKPTYJL-INXUWUOZSA-O. The full InChI is InChI=1S/C44H60N6O7S2/c1-7-9-10-11-12-13-14-15-16-17-18-21-28-57-44(52)34-25-24-32(3)37(30-34)46-43(51)41(42-48-59(55,56)39-23-20-19-22-38(39)49(42)5)45-36-27-26-35(29-33(36)4)50(8-2)31-40(50)47-58(6,53)54/h19-20,22-27,29-30,40,47H,7-18,21,28,31H2,1-6H3/p+1/b45-41-.

What are the key properties of tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 850.14 g/mol, XLogP of 8.33, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 20722592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).