chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium

C72H134CrN4O6+2 — CID 158609489

About chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium

chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium (PubChem CID 158609489) has the molecular formula C72H134CrN4O6+2 and a molecular weight of 1203.88 g/mol. Its IUPAC name is chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium.

Molecular Properties

• Compound Name: chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
• PubChem CID: 158609489
• Molecular Formula: C72H134CrN4O6+2
• Molecular Weight: 1203.88 g/mol
• Exact Mass: 1202.97
• IUPAC Name: chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
• SMILES: C.C.C.CCCCC(C)(CCCC)c1cc(/C=N/C2CCC2/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.O=C(O)CC(=O)O.[Cr]
• InChI: InChI=1S/C66H116N4O2.C3H4O4.3CH4.Cr/c1-15-23-35-65(13,36-24-16-2)57-47-55(63(71)59(49-57)53(9)10)51-67-61-33-34-62(61)68-52-56-48-58(50-60(54(11)12)64(56)72)66(14,37-31-45-69(39-25-17-3,40-26-18-4)41-27-19-5)38-32-46-70(42-28-20-6,43-29-21-7)44-30-22-8;4-2(5)1-3(6)7;;;;/h47-54,61-62H,15-46H2,1-14H3;1H2,(H,4,5)(H,6,7);3*1H4;/p+2
• InChIKey: VNTMWASHMJGRQM-UHFFFAOYSA-P
• XLogP: 19.76
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.88
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The IUPAC name of chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium (CID 158609489) is chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium.

What is the SMILES notation for chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The canonical SMILES for chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium is C.C.C.CCCCC(C)(CCCC)c1cc(/C=N/C2CCC2/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.O=C(O)CC(=O)O.[Cr].

What is the InChIKey of chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The InChIKey is VNTMWASHMJGRQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C66H116N4O2.C3H4O4.3CH4.Cr/c1-15-23-35-65(13,36-24-16-2)57-47-55(63(71)59(49-57)53(9)10)51-67-61-33-34-62(61)68-52-56-48-58(50-60(54(11)12)64(56)72)66(14,37-31-45-69(39-25-17-3,40-26-18-4)41-27-19-5)38-32-46-70(42-28-20-6,43-29-21-7)44-30-22-8;4-2(5)1-3(6)7;;;;/h47-54,61-62H,15-46H2,1-14H3;1H2,(H,4,5)(H,6,7);3*1H4;/p+2.

What are the key properties of chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium has a molecular weight of 1203.88 g/mol, XLogP of 19.76, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium is sourced from PubChem (CID 158609489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).