2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)

C32H48N2O4Ti — CID 139045649

IUPAC2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.[Ti+4]
InChIInChI=1S/C26H36N2O2.2C3H7O.Ti/c1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-3(2)4;/h11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*3H,1-2H3;/q;2*-1;+4/p-2/t23-,24+;;;
InChIKeyKJFYLWSBUTWTCW-YUDITJGDSA-L
MW572.61 g/mol
LogP3.20
Rot. Bonds5

About 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)

2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 139045649) has the molecular formula C32H48N2O4Ti and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Name2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
PubChem CID139045649
Molecular FormulaC32H48N2O4Ti
Molecular Weight572.61 g/mol
Exact Mass572.31
IUPAC Name2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.[Ti+4]
InChIInChI=1S/C26H36N2O2.2C3H7O.Ti/c1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-3(2)4;/h11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*3H,1-2H3;/q;2*-1;+4/p-2/t23-,24+;;;
InChIKeyKJFYLWSBUTWTCW-YUDITJGDSA-L
XLogP3.20
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) with MolForge

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Related Compounds

6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(III)
CID 131888664
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(V)-oxide
CID 132274988
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045646
2-[[(2S)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045647
2-[[(2R)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045648
{bis(3-tert-butyl-5-methyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-kappa^4^N,N',O,O'}(tetrahdyrofuran)zinc(II)
CID 139059859
Tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
CID 139119551
Dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate
CID 139119727
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(cyclopentane);uranium(3+)
CID 139119861
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)
CID 139119863
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+)
CID 139119864

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?
The IUPAC name of 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) (CID 139045649) is 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+).
What is the SMILES notation for 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?
The canonical SMILES for 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.[Ti+4].
What is the InChIKey of 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?
The InChIKey is KJFYLWSBUTWTCW-YUDITJGDSA-L. The full InChI is InChI=1S/C26H36N2O2.2C3H7O.Ti/c1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-3(2)4;/h11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*3H,1-2H3;/q;2*-1;+4/p-2/t23-,24+;;;.
What are the key properties of 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 572.61 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 139045649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).