[[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane

C54H98CrN8O5+2 — CID 158204022

About [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane

[[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane (PubChem CID 158204022) has the molecular formula C54H98CrN8O5+2 and a molecular weight of 991.42 g/mol. Its IUPAC name is [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane.

Molecular Properties

• Compound Name: [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane
• PubChem CID: 158204022
• Molecular Formula: C54H98CrN8O5+2
• Molecular Weight: 991.42 g/mol
• Exact Mass: 990.71
• IUPAC Name: [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane
• SMILES: C.CN(C)C(N(C)CCCCC(/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(CCCCN(C)C(N(C)C)=[N+](C)C)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)=[N+](C)C.O=C(O)O.[Cr]
• InChI: InChI=1S/C52H90N8O2.CH2O3.CH4.Cr/c1-49(2,3)39-31-37(45(61)41(33-39)51(7,8)9)35-53-43(27-23-25-29-59(21)47(55(13)14)56(15)16)44(28-24-26-30-60(22)48(57(17)18)58(19)20)54-36-38-32-40(50(4,5)6)34-42(46(38)62)52(10,11)12;2-1(3)4;;/h31-36,43-44H,23-30H2,1-22H3;(H2,2,3,4);1H4;/p+2
• InChIKey: YHBXRUGXGUMWRZ-UHFFFAOYSA-P
• XLogP: 10.00
• TPSA: 141.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.42
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane?

The IUPAC name of [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane (CID 158204022) is [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane.

What is the SMILES notation for [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane?

The canonical SMILES for [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane is C.CN(C)C(N(C)CCCCC(/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(CCCCN(C)C(N(C)C)=[N+](C)C)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)=[N+](C)C.O=C(O)O.[Cr].

What is the InChIKey of [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane?

The InChIKey is YHBXRUGXGUMWRZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H90N8O2.CH2O3.CH4.Cr/c1-49(2,3)39-31-37(45(61)41(33-39)51(7,8)9)35-53-43(27-23-25-29-59(21)47(55(13)14)56(15)16)44(28-24-26-30-60(22)48(57(17)18)58(19)20)54-36-38-32-40(50(4,5)6)34-42(46(38)62)52(10,11)12;2-1(3)4;;/h31-36,43-44H,23-30H2,1-22H3;(H2,2,3,4);1H4;/p+2.

What are the key properties of [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane?

[[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane has a molecular weight of 991.42 g/mol, XLogP of 10.00, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane is sourced from PubChem (CID 158204022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).