tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)

C28H59NO6Ti+4 — CID 46908856

IUPACtetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)
SMILESCC(C)[C@@H](CO)NCc1ccccc1O.CCCCO.CCCCO.CCCCO.CCCCO.[Ti+4]
InChIInChI=1S/C12H19NO2.4C4H10O.Ti/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15;4*1-2-3-4-5;/h3-6,9,11,13-15H,7-8H2,1-2H3;4*5H,2-4H2,1H3;/q;;;;;+4/t11-;;;;;/m1...../s1
InChIKeyNBFBIUSYSAFEEF-ZSCZXJKCSA-N
MW553.65 g/mol
LogP4.61
Rot. Bonds13

About tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)

tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) (PubChem CID 46908856) has the molecular formula C28H59NO6Ti+4 and a molecular weight of 553.65 g/mol. Its IUPAC name is tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+).

Molecular Properties

Compound Nametetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)
PubChem CID46908856
Molecular FormulaC28H59NO6Ti+4
Molecular Weight553.65 g/mol
Exact Mass553.38
IUPAC Nametetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)
SMILESCC(C)[C@@H](CO)NCc1ccccc1O.CCCCO.CCCCO.CCCCO.CCCCO.[Ti+4]
InChIInChI=1S/C12H19NO2.4C4H10O.Ti/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15;4*1-2-3-4-5;/h3-6,9,11,13-15H,7-8H2,1-2H3;4*5H,2-4H2,1H3;/q;;;;;+4/t11-;;;;;/m1...../s1
InChIKeyNBFBIUSYSAFEEF-ZSCZXJKCSA-N
XLogP4.61
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 54.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) with MolForge

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Related Compounds

2-[(1-hydroxyhexan-2-ylamino)methyl]phenol
CID 91522535
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
(2S)-3-methyl-2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 79254170
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzamide
CID 79248915
3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-N-tetradecylpropanamide
CID 56661018
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 79254130
2-[(1-aminoethylamino)methyl]phenol
CID 67733562
2-(2-methylhexyl)phenol
CID 70468814
2-nonylphenol;pentan-1-ol
CID 70367302
2-(hydroxymethyl)phenol;pentane
CID 70619203

Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)?
The IUPAC name of tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) (CID 46908856) is tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+).
What is the SMILES notation for tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)?
The canonical SMILES for tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) is CC(C)[C@@H](CO)NCc1ccccc1O.CCCCO.CCCCO.CCCCO.CCCCO.[Ti+4].
What is the InChIKey of tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)?
The InChIKey is NBFBIUSYSAFEEF-ZSCZXJKCSA-N. The full InChI is InChI=1S/C12H19NO2.4C4H10O.Ti/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15;4*1-2-3-4-5;/h3-6,9,11,13-15H,7-8H2,1-2H3;4*5H,2-4H2,1H3;/q;;;;;+4/t11-;;;;;/m1...../s1.
What are the key properties of tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+)?
tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) has a molecular weight of 553.65 g/mol, XLogP of 4.61, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-ol);2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol;titanium(4+) is sourced from PubChem (CID 46908856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).