N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione

C69H147N9O21S3 — CID 159869062

IUPACN,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)C.CC(C)C.CC(C)N=C=O.CCC.CCC.CCC(=O)CC.CCC(=O)CC(=O)CC.CCC(=O)N(C)C(=O)NC.CCC(=O)OC.CCN=C=O.CN(C)C.COC.COC(=O)C(C)N=C=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O.CSC.Cn1c(=O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C7H12O2.C6H9N3O3.C6H12N2O2.C5H7NO3.C5H10O.C5H12.C4H7NO.C4H8O2.C4H10.C3H5NO.C3H9N.C3H6O2.2C3H8.C2H6O2S.C2H6OS.C2H6O.C2H6S/c1-3-6(8)5-7(9)4-2;1-7-4(10)8(2)6(12)9(3)5(7)11;1-4-5(9)8(3)6(10)7-2;1-4(6-3-7)5(8)9-2;1-3-5(6)4-2;1-5(2,3)4;1-4(2)5-3-6;1-3-4(5)6-2;1-4(2)3;1-2-4-3-5;1-4(2)3;1-3(4)5-2;2*1-3-2;1-5(2,3)4;1-4(2)3;2*1-3-2/h3-5H2,1-2H3;1-3H3;4H2,1-3H3,(H,7,10);4H,1-2H3;3-4H2,1-2H3;1-4H3;4H,1-2H3;3H2,1-2H3;4H,1-3H3;2H2,1H3;1-3H3;1-2H3;2*3H2,1-2H3;1-2H3;1-2H3;2*1-2H3
InChIKeyNSCHRJNCKGVWBM-UHFFFAOYSA-N
MW1535.18 g/mol
LogP10.01
Rot. Bonds12

About N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione

N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 159869062) has the molecular formula C69H147N9O21S3 and a molecular weight of 1535.18 g/mol. Its IUPAC name is N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound NameN,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
PubChem CID159869062
Molecular FormulaC69H147N9O21S3
Molecular Weight1535.18 g/mol
Exact Mass1533.99
IUPAC NameN,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)C.CC(C)C.CC(C)N=C=O.CCC.CCC.CCC(=O)CC.CCC(=O)CC(=O)CC.CCC(=O)N(C)C(=O)NC.CCC(=O)OC.CCN=C=O.CN(C)C.COC.COC(=O)C(C)N=C=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O.CSC.Cn1c(=O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C7H12O2.C6H9N3O3.C6H12N2O2.C5H7NO3.C5H10O.C5H12.C4H7NO.C4H8O2.C4H10.C3H5NO.C3H9N.C3H6O2.2C3H8.C2H6O2S.C2H6OS.C2H6O.C2H6S/c1-3-6(8)5-7(9)4-2;1-7-4(10)8(2)6(12)9(3)5(7)11;1-4-5(9)8(3)6(10)7-2;1-4(6-3-7)5(8)9-2;1-3-5(6)4-2;1-5(2,3)4;1-4(2)5-3-6;1-3-4(5)6-2;1-4(2)3;1-2-4-3-5;1-4(2)3;1-3(4)5-2;2*1-3-2;1-5(2,3)4;1-4(2)3;2*1-3-2/h3-5H2,1-2H3;1-3H3;4H2,1-3H3,(H,7,10);4H,1-2H3;3-4H2,1-2H3;1-4H3;4H,1-2H3;3H2,1-2H3;4H,1-3H3;2H2,1H3;1-3H3;1-2H3;2*3H2,1-2H3;1-2H3;1-2H3;2*1-2H3
InChIKeyNSCHRJNCKGVWBM-UHFFFAOYSA-N
XLogP10.01
TPSA397.49 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.18
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene
CID 157212383
dimethoxy(dimethyl)silane;N,N-dimethylmethanamine;2,2-dimethylpropane;methoxymethane;N-methylacetamide;methyl acetate;N-methylmethanamine;methyl methanesulfonate;methyl N-methylcarbamate;2-methylpropane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propane;propan-2-one;tetramethylsilane
CID 159126287
dimethyl carbonate;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;N-methylacetamide;methyl acetate;methyl N-methylcarbamate;2-methylpropane;methylsulfanylmethane;methylsulfonylmethane;propane;propan-2-one
CID 160563130
bis(N,N-dimethylacetamide);N,N-dimethylmethanamine;bis(N,N-dimethylmethanesulfonamide);ethene;methane;methyl acetate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 158249175
2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane
CID 160800714
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
CID 159885466
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 162228848
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 158852224
isocyanatomethyl 2-isocyanatopropanoate;methane
CID 160637378
benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 160852246
butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 167596500

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione (CID 159869062) is N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione is CC(C)(C)C.CC(C)C.CC(C)N=C=O.CCC.CCC.CCC(=O)CC.CCC(=O)CC(=O)CC.CCC(=O)N(C)C(=O)NC.CCC(=O)OC.CCN=C=O.CN(C)C.COC.COC(=O)C(C)N=C=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O.CSC.Cn1c(=O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NSCHRJNCKGVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H9N3O3.C6H12N2O2.C5H7NO3.C5H10O.C5H12.C4H7NO.C4H8O2.C4H10.C3H5NO.C3H9N.C3H6O2.2C3H8.C2H6O2S.C2H6OS.C2H6O.C2H6S/c1-3-6(8)5-7(9)4-2;1-7-4(10)8(2)6(12)9(3)5(7)11;1-4-5(9)8(3)6(10)7-2;1-4(6-3-7)5(8)9-2;1-3-5(6)4-2;1-5(2,3)4;1-4(2)5-3-6;1-3-4(5)6-2;1-4(2)3;1-2-4-3-5;1-4(2)3;1-3(4)5-2;2*1-3-2;1-5(2,3)4;1-4(2)3;2*1-3-2/h3-5H2,1-2H3;1-3H3;4H2,1-3H3,(H,7,10);4H,1-2H3;3-4H2,1-2H3;1-4H3;4H,1-2H3;3H2,1-2H3;4H,1-3H3;2H2,1H3;1-3H3;1-2H3;2*3H2,1-2H3;1-2H3;1-2H3;2*1-2H3.
What are the key properties of N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione?
N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1535.18 g/mol, XLogP of 10.01, 12 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 159869062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).