dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

C41H55N5O6S — CID 20722464

About dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 20722464) has the molecular formula C41H55N5O6S and a molecular weight of 745.99 g/mol. Its IUPAC name is dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• PubChem CID: 20722464
• Molecular Formula: C41H55N5O6S
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.39
• IUPAC Name: dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• SMILES: CCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)/C(=N\c2ccc(N(CC)CC)cc2OC)C2=NS(=O)(=O)c3ccccc3N2C)c1
• InChI: InChI=1S/C41H55N5O6S/c1-7-10-11-12-13-14-15-16-17-20-27-52-41(48)31-24-23-30(4)34(28-31)43-40(47)38(39-44-53(49,50)37-22-19-18-21-35(37)45(39)5)42-33-26-25-32(29-36(33)51-6)46(8-2)9-3/h18-19,21-26,28-29H,7-17,20,27H2,1-6H3,(H,43,47)/b42-38-
• InChIKey: GXEUAVOKLYIAOK-CWAJCWQHSA-N
• XLogP: 8.88
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.99
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The IUPAC name of dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (CID 20722464) is dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

What is the SMILES notation for dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The canonical SMILES for dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is CCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)/C(=N\c2ccc(N(CC)CC)cc2OC)C2=NS(=O)(=O)c3ccccc3N2C)c1.

What is the InChIKey of dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The InChIKey is GXEUAVOKLYIAOK-CWAJCWQHSA-N. The full InChI is InChI=1S/C41H55N5O6S/c1-7-10-11-12-13-14-15-16-17-20-27-52-41(48)31-24-23-30(4)34(28-31)43-40(47)38(39-44-53(49,50)37-22-19-18-21-35(37)45(39)5)42-33-26-25-32(29-36(33)51-6)46(8-2)9-3/h18-19,21-26,28-29H,7-17,20,27H2,1-6H3,(H,43,47)/b42-38-.

What are the key properties of dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 745.99 g/mol, XLogP of 8.88, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3-[[2-[4-(diethylamino)-2-methoxyphenyl]imino-2-(4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 20722464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).