zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane

C32H50N2O3Zn — CID 139059859

IUPACzinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane
SMILESC1CCOC1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C28H44N2O2.C4H8O.Zn/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;1-2-4-5-3-1;/h13-16,31-32H,11-12,17-18H2,1-10H3;1-4H2;/q;;+2/p-2
InChIKeyMTKQSTXAEGBXMD-UHFFFAOYSA-L
MW576.15 g/mol
LogP5.40
Rot. Bonds7

About zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane

zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane (PubChem CID 139059859) has the molecular formula C32H50N2O3Zn and a molecular weight of 576.15 g/mol. Its IUPAC name is zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane.

Molecular Properties

Compound Namezinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane
PubChem CID139059859
Molecular FormulaC32H50N2O3Zn
Molecular Weight576.15 g/mol
Exact Mass574.31
IUPAC Namezinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane
SMILESC1CCOC1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C28H44N2O2.C4H8O.Zn/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;1-2-4-5-3-1;/h13-16,31-32H,11-12,17-18H2,1-10H3;1-4H2;/q;;+2/p-2
InChIKeyMTKQSTXAEGBXMD-UHFFFAOYSA-L
XLogP5.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.15
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane?
The IUPAC name of zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane (CID 139059859) is zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane.
What is the SMILES notation for zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane?
The canonical SMILES for zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane is C1CCOC1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].
What is the InChIKey of zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane?
The InChIKey is MTKQSTXAEGBXMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H44N2O2.C4H8O.Zn/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;1-2-4-5-3-1;/h13-16,31-32H,11-12,17-18H2,1-10H3;1-4H2;/q;;+2/p-2.
What are the key properties of zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane?
zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane has a molecular weight of 576.15 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;oxolane is sourced from PubChem (CID 139059859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).