butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate

C32H51NNiO2S — CID 160789453

IUPACbutan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate
SMILESCC(C)(C)CC(C)(C)c1ccc([O-])c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2[O-])c1.CCC(C)N.[Ni+2]
InChIInChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-3-4(2)5;/h11-16,29-30H,17-18H2,1-10H3;4H,3,5H2,1-2H3;/q;;+2/p-2
InChIKeySBQJXHPRZDZSFO-UHFFFAOYSA-L
MW572.53 g/mol
LogP8.15
Rot. Bonds7

About butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate

butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate (PubChem CID 160789453) has the molecular formula C32H51NNiO2S and a molecular weight of 572.53 g/mol. Its IUPAC name is butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate.

Molecular Properties

Compound Namebutan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate
PubChem CID160789453
Molecular FormulaC32H51NNiO2S
Molecular Weight572.53 g/mol
Exact Mass571.30
IUPAC Namebutan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate
SMILESCC(C)(C)CC(C)(C)c1ccc([O-])c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2[O-])c1.CCC(C)N.[Ni+2]
InChIInChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-3-4(2)5;/h11-16,29-30H,17-18H2,1-10H3;4H,3,5H2,1-2H3;/q;;+2/p-2
InChIKeySBQJXHPRZDZSFO-UHFFFAOYSA-L
XLogP8.15
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117377747
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159638292
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 23688526
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine;hydrochloride
CID 170890567
2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 87580532
2-(1-aminopropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117413896
1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine
CID 170890591
2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
CID 58980352
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503
2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-1-amine
CID 117445044
4-(2,4-dimethylhexan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 101020371
2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58705222

Frequently Asked Questions

What is the IUPAC name of butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate?
The IUPAC name of butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate (CID 160789453) is butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate.
What is the SMILES notation for butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate?
The canonical SMILES for butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate is CC(C)(C)CC(C)(C)c1ccc([O-])c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2[O-])c1.CCC(C)N.[Ni+2].
What is the InChIKey of butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate?
The InChIKey is SBQJXHPRZDZSFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-3-4(2)5;/h11-16,29-30H,17-18H2,1-10H3;4H,3,5H2,1-2H3;/q;;+2/p-2.
What are the key properties of butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate?
butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate has a molecular weight of 572.53 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate is sourced from PubChem (CID 160789453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).