cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium

C53H74CoIN2O4+ — CID 158199372

IUPACcobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
SMILESCI.COC(C)C(/C=[N+](\C)[C@@H](c1c(C)cc(C)cc1C)[C@H](c1c(C)cc(C)cc1C)N(C)CC(C(=O)c1c(C)cc(C)cc1C)C(C)OC)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C52H71N2O4.CH3I.Co/c1-29-19-33(5)45(34(6)20-29)49(53(15)27-43(41(13)57-17)51(55)47-37(9)23-31(3)24-38(47)10)50(46-35(7)21-30(2)22-36(46)8)54(16)28-44(42(14)58-18)52(56)48-39(11)25-32(4)26-40(48)12;1-2;/h19-27,41-44,49-50H,28H2,1-18H3;1H3;/q+1;;/b53-27+;;/t41?,42?,43?,44?,49-,50-;;/m0../s1
InChIKeyNUQSNMZLCHSGJV-WROOVQNFSA-N
MW989.02 g/mol
LogP11.93
Rot. Bonds16

About cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium

cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium (PubChem CID 158199372) has the molecular formula C53H74CoIN2O4+ and a molecular weight of 989.02 g/mol. Its IUPAC name is cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Namecobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
PubChem CID158199372
Molecular FormulaC53H74CoIN2O4+
Molecular Weight989.02 g/mol
Exact Mass988.40
IUPAC Namecobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
SMILESCI.COC(C)C(/C=[N+](\C)[C@@H](c1c(C)cc(C)cc1C)[C@H](c1c(C)cc(C)cc1C)N(C)CC(C(=O)c1c(C)cc(C)cc1C)C(C)OC)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C52H71N2O4.CH3I.Co/c1-29-19-33(5)45(34(6)20-29)49(53(15)27-43(41(13)57-17)51(55)47-37(9)23-31(3)24-38(47)10)50(46-35(7)21-30(2)22-36(46)8)54(16)28-44(42(14)58-18)52(56)48-39(11)25-32(4)26-40(48)12;1-2;/h19-27,41-44,49-50H,28H2,1-18H3;1H3;/q+1;;/b53-27+;;/t41?,42?,43?,44?,49-,50-;;/m0../s1
InChIKeyNUQSNMZLCHSGJV-WROOVQNFSA-N
XLogP11.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.02
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium with MolForge

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Related Compounds

[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
CID 59953838
3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one
CID 102022974

Frequently Asked Questions

What is the IUPAC name of cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?
The IUPAC name of cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium (CID 158199372) is cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium.
What is the SMILES notation for cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?
The canonical SMILES for cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium is CI.COC(C)C(/C=[N+](\C)[C@@H](c1c(C)cc(C)cc1C)[C@H](c1c(C)cc(C)cc1C)N(C)CC(C(=O)c1c(C)cc(C)cc1C)C(C)OC)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?
The InChIKey is NUQSNMZLCHSGJV-WROOVQNFSA-N. The full InChI is InChI=1S/C52H71N2O4.CH3I.Co/c1-29-19-33(5)45(34(6)20-29)49(53(15)27-43(41(13)57-17)51(55)47-37(9)23-31(3)24-38(47)10)50(46-35(7)21-30(2)22-36(46)8)54(16)28-44(42(14)58-18)52(56)48-39(11)25-32(4)26-40(48)12;1-2;/h19-27,41-44,49-50H,28H2,1-18H3;1H3;/q+1;;/b53-27+;;/t41?,42?,43?,44?,49-,50-;;/m0../s1.
What are the key properties of cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?
cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium has a molecular weight of 989.02 g/mol, XLogP of 11.93, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;iodomethane;[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium is sourced from PubChem (CID 158199372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).