bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane

C32H82Ba2N6O4 — CID 159646967

IUPACbis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane
SMILESC.C.CC.CC.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CN.CN.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C12H24N2O2.2C2H6.2CH5N.2CH4.2Ba.4H/c2*1-9(15)13(7)11(3,4)12(5,6)14(8)10(2)16;4*1-2;;;;;;;;/h2*1-8H3;2*1-2H3;2*2H2,1H3;2*1H4;;;;;;/q;;;;;;;;2*+2;4*-1
InChIKeyYVPXAYLIEYRIEN-UHFFFAOYSA-N
MW889.70 g/mol
LogP5.16
Rot. Bonds6

About bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane

bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane (PubChem CID 159646967) has the molecular formula C32H82Ba2N6O4 and a molecular weight of 889.70 g/mol. Its IUPAC name is bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane.

Molecular Properties

Compound Namebis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane
PubChem CID159646967
Molecular FormulaC32H82Ba2N6O4
Molecular Weight889.70 g/mol
Exact Mass890.45
IUPAC Namebis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane
SMILESC.C.CC.CC.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CN.CN.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C12H24N2O2.2C2H6.2CH5N.2CH4.2Ba.4H/c2*1-9(15)13(7)11(3,4)12(5,6)14(8)10(2)16;4*1-2;;;;;;;;/h2*1-8H3;2*1-2H3;2*2H2,1H3;2*1H4;;;;;;/q;;;;;;;;2*+2;4*-1
InChIKeyYVPXAYLIEYRIEN-UHFFFAOYSA-N
XLogP5.16
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-acetyl-N-methylacetamide;ethane;methane
CID 158491582
N-methyl-N-(trihydroxymethyl)acetamide
CID 19908717
N-[2-[2-[acetyl(methyl)amino]propan-2-yloxy]propan-2-yl]-N-methylacetamide
CID 139665194
N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]propan-2-yl]acetamide
CID 118042375
acetic acid;ethane;methanamine;methane;propan-2-one
CID 161286657
potassium;N,N-dimethylacetamide;2-methylpropan-2-olate
CID 131726543
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
N-[[tert-butyl(methyl)amino]methyl]acetamide
CID 59035118
2-[tert-butyl(methyl)amino]-2-oxoacetic acid
CID 58147597
bis(N,N-dimethylacetamide);methane;propane;1,1,3,3-tetramethylurea
CID 157392162
azane;N,N-dimethylacetamide
CID 161145572
carbanide;N,N-dimethylacetamide;ethane;phosphane;bis(yttrium)
CID 160573879

Frequently Asked Questions

What is the IUPAC name of bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane?
The IUPAC name of bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane (CID 159646967) is bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane.
What is the SMILES notation for bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane?
The canonical SMILES for bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane is C.C.CC.CC.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CC(=O)N(C)C(C)(C)C(C)(C)N(C)C(C)=O.CN.CN.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].
What is the InChIKey of bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane?
The InChIKey is YVPXAYLIEYRIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N2O2.2C2H6.2CH5N.2CH4.2Ba.4H/c2*1-9(15)13(7)11(3,4)12(5,6)14(8)10(2)16;4*1-2;;;;;;;;/h2*1-8H3;2*1-2H3;2*2H2,1H3;2*1H4;;;;;;/q;;;;;;;;2*+2;4*-1.
What are the key properties of bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane?
bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane has a molecular weight of 889.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[3-[acetyl(methyl)amino]-2,3-dimethylbutan-2-yl]-N-methylacetamide);bis(barium(2+));ethane;hydride;methanamine;methane is sourced from PubChem (CID 159646967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).