bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate

C22H56N2O9Zr2 — CID 134991132

IUPACbis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate
SMILESCC(C)(C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.O.O.[Zr].[Zr]
InChIInChI=1S/2C9H21NO3.C4H10O.2H2O.2Zr/c2*1-7(11)4-10(5-8(2)12)6-9(3)13;1-4(2,3)5;;;;/h2*7-9,11-13H,4-6H2,1-3H3;5H,1-3H3;2*1H2;;/t2*7-,8-,9+;;;;;/m00...../s1
InChIKeyQNKKLFNNFSOPFF-MVDTVAGRSA-N
MW675.14 g/mol
LogP-2.02
Rot. Bonds12

About bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate

bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate (PubChem CID 134991132) has the molecular formula C22H56N2O9Zr2 and a molecular weight of 675.14 g/mol. Its IUPAC name is bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate.

Molecular Properties

Compound Namebis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate
PubChem CID134991132
Molecular FormulaC22H56N2O9Zr2
Molecular Weight675.14 g/mol
Exact Mass672.21
IUPAC Namebis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate
SMILESCC(C)(C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.O.O.[Zr].[Zr]
InChIInChI=1S/2C9H21NO3.C4H10O.2H2O.2Zr/c2*1-7(11)4-10(5-8(2)12)6-9(3)13;1-4(2,3)5;;;;/h2*7-9,11-13H,4-6H2,1-3H3;5H,1-3H3;2*1H2;;/t2*7-,8-,9+;;;;;/m00...../s1
InChIKeyQNKKLFNNFSOPFF-MVDTVAGRSA-N
XLogP-2.02
TPSA211.09 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-[cyanomethyl-[(2R)-2-hydroxypropyl]amino]acetonitrile
CID 106932699
2-methanidylpentane-2,4-diol;zirconium
CID 87932896
(2S)-1-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 6950665
(2S)-1-[[bis[(2R)-2-hydroxypropyl]amino]-[(2S)-2-hydroxypropyl]amino]propan-2-ol
CID 92557045
2-[carboxymethyl(2-hydroxypropyl)amino]acetic acid;manganese;trihydrate
CID 58773320
2-(dimethylamino)pentane-2,4-diol
CID 57216279
1-[ethyl(hydroxymethyl)amino]propan-2-ol
CID 22642430
1-[2-hydroxyprop-2-enyl(2-hydroxypropyl)amino]propan-2-ol
CID 163906636
(2S)-1-[2,2-dimethylpropyl(methyl)amino]propan-2-ol
CID 103935088
methanol;2-methylpropan-2-ol;bis(propan-2-ol)
CID 173031794
1-[3-[bis(2-methylpropyl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889997
1-[2-(dipropylamino)ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890051

Frequently Asked Questions

What is the IUPAC name of bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate?
The IUPAC name of bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate (CID 134991132) is bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate.
What is the SMILES notation for bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate?
The canonical SMILES for bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate is CC(C)(C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.C[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.O.O.[Zr].[Zr].
What is the InChIKey of bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate?
The InChIKey is QNKKLFNNFSOPFF-MVDTVAGRSA-N. The full InChI is InChI=1S/2C9H21NO3.C4H10O.2H2O.2Zr/c2*1-7(11)4-10(5-8(2)12)6-9(3)13;1-4(2,3)5;;;;/h2*7-9,11-13H,4-6H2,1-3H3;5H,1-3H3;2*1H2;;/t2*7-,8-,9+;;;;;/m00...../s1.
What are the key properties of bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate?
bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate has a molecular weight of 675.14 g/mol, XLogP of -2.02, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol);2-methylpropan-2-ol;zirconium;dihydrate is sourced from PubChem (CID 134991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).