tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide

C73H134I4N5O2- — CID 158665877

About tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide

tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide (PubChem CID 158665877) has the molecular formula C73H134I4N5O2- and a molecular weight of 1621.52 g/mol. Its IUPAC name is tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide.

Molecular Properties

• Compound Name: tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide
• PubChem CID: 158665877
• Molecular Formula: C73H134I4N5O2-
• Molecular Weight: 1621.52 g/mol
• Exact Mass: 1620.67
• IUPAC Name: tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide
• SMILES: CCCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c(O)c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1.[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C73H132N5O2.4HI/c1-13-23-38-64(39-35-53-76(44-24-14-2,45-25-15-3)46-26-16-4)66-56-62(11)72(79)68(58-66)60-74-70-42-33-34-43-71(70)75-61-69-59-67(57-63(12)73(69)80)65(40-36-54-77(47-27-17-5,48-28-18-6)49-29-19-7)41-37-55-78(50-30-20-8,51-31-21-9)52-32-22-10;;;;/h56-61,64-65,70-71H,13-55H2,1-12H3;4*1H/q+1;;;;/p-2/t64?,70-,71-;;;;/m0..../s1
• InChIKey: ZJPCUHRHEPGSBC-DTXJYWIISA-L
• XLogP: 7.93
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1621.52
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide?

The IUPAC name of tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide (CID 158665877) is tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide.

What is the SMILES notation for tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide?

The canonical SMILES for tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide is CCCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c(O)c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1.[I-].[I-].[I-].[I-].

What is the InChIKey of tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide?

The InChIKey is ZJPCUHRHEPGSBC-DTXJYWIISA-L. The full InChI is InChI=1S/C73H132N5O2.4HI/c1-13-23-38-64(39-35-53-76(44-24-14-2,45-25-15-3)46-26-16-4)66-56-62(11)72(79)68(58-66)60-74-70-42-33-34-43-71(70)75-61-69-59-67(57-63(12)73(69)80)65(40-36-54-77(47-27-17-5,48-28-18-6)49-29-19-7)41-37-55-78(50-30-20-8,51-31-21-9)52-32-22-10;;;;/h56-61,64-65,70-71H,13-55H2,1-12H3;4*1H/q+1;;;;/p-2/t64?,70-,71-;;;;/m0..../s1.

What are the key properties of tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide?

tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide has a molecular weight of 1621.52 g/mol, XLogP of 7.93, 48 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide is sourced from PubChem (CID 158665877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).