calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride

C23H39CaClN2O2 — CID 139038564

IUPACcalcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride
SMILESC1CCOC1.CN(C)CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Ca+2].[Cl-]
InChIInChI=1S/C19H32N2O.C4H8O.Ca.ClH/c1-18(2,3)15-11-14(13-20-9-10-21(7)8)17(22)16(12-15)19(4,5)6;1-2-4-5-3-1;;/h11-13,22H,9-10H2,1-8H3;1-4H2;;1H/q;;+2;/p-2/b20-13+;;;
InChIKeyAMMUKPBGNICMSD-CNMPVOTBSA-L
MW451.11 g/mol
LogP0.76
Rot. Bonds4

About calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride

calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride (PubChem CID 139038564) has the molecular formula C23H39CaClN2O2 and a molecular weight of 451.11 g/mol. Its IUPAC name is calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride.

Molecular Properties

Compound Namecalcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride
PubChem CID139038564
Molecular FormulaC23H39CaClN2O2
Molecular Weight451.11 g/mol
Exact Mass450.23
IUPAC Namecalcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride
SMILESC1CCOC1.CN(C)CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Ca+2].[Cl-]
InChIInChI=1S/C19H32N2O.C4H8O.Ca.ClH/c1-18(2,3)15-11-14(13-20-9-10-21(7)8)17(22)16(12-15)19(4,5)6;1-2-4-5-3-1;;/h11-13,22H,9-10H2,1-8H3;1-4H2;;1H/q;;+2;/p-2/b20-13+;;;
InChIKeyAMMUKPBGNICMSD-CNMPVOTBSA-L
XLogP0.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide
CID 139151248
cobalt(2+);2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 25209236
dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)
CID 139173115
aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium
CID 101079258
bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
CID 46201392
bis(2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-2-oxidopropyl]iminomethyl]phenolate);heptakis(N,N-dimethylformamide);octakis(oxygen(2-));uranium;dihydroxide
CID 139150847
trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane
CID 139166339
bis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
CID 11615085
tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
CID 139166398
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
dizinc;bis(bis(trimethylsilyl)azanide);bis(2,4-ditert-butyl-6-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]iminomethyl]phenolate)
CID 139131793
CID 173215314
CID 173215314

Frequently Asked Questions

What is the IUPAC name of calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride?
The IUPAC name of calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride (CID 139038564) is calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride.
What is the SMILES notation for calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride?
The canonical SMILES for calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride is C1CCOC1.CN(C)CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Ca+2].[Cl-].
What is the InChIKey of calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride?
The InChIKey is AMMUKPBGNICMSD-CNMPVOTBSA-L. The full InChI is InChI=1S/C19H32N2O.C4H8O.Ca.ClH/c1-18(2,3)15-11-14(13-20-9-10-21(7)8)17(22)16(12-15)19(4,5)6;1-2-4-5-3-1;;/h11-13,22H,9-10H2,1-8H3;1-4H2;;1H/q;;+2;/p-2/b20-13+;;;.
What are the key properties of calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride?
calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride has a molecular weight of 451.11 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,4-ditert-butyl-6-[2-(dimethylamino)ethyliminomethyl]phenolate;oxolane;chloride is sourced from PubChem (CID 139038564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).