bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen

C51H75FN8O18 — CID 161000435

IUPACbis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen
SMILESC.C.C.CCOC(=O)c1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc(/C=C/N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc2cc[nH]c2cc1N.COC(OC)N(C)C.Cc1cccc(C(=O)O)c1.O=C=O.O=C=O.[2H]CF.[H][H]
InChIInChI=1S/C12H15N3O4.C10H10N2O6.C10H12N2.C8H8O2.C5H13NO2.CH3F.2CO2.3CH4.H2/c1-4-9-7-10(5-6-13(2)3)12(15(18)19)8-11(9)14(16)17;1-3-18-10(13)7-4-6(2)8(11(14)15)5-9(7)12(16)17;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-6-3-2-4-7(5-6)8(9)10;1-6(2)5(7-3)8-4;1-2;2*2-1-3;;;;/h5-8H,4H2,1-3H3;4-5H,3H2,1-2H3;3-6,12H,2,11H2,1H3;2-5H,1H3,(H,9,10);5H,1-4H3;1H3;;;3*1H4;1H/b6-5+;;;;;;;;;;;/i;;;;;1D;;;;;;
InChIKeyTVULLZWPFGKYNO-MXDGUDNYSA-N
MW1108.20 g/mol
LogP10.29
Rot. Bonds14

About bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen

bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen (PubChem CID 161000435) has the molecular formula C51H75FN8O18 and a molecular weight of 1108.20 g/mol. Its IUPAC name is bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen.

Molecular Properties

Compound Namebis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen
PubChem CID161000435
Molecular FormulaC51H75FN8O18
Molecular Weight1108.20 g/mol
Exact Mass1107.52
IUPAC Namebis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen
SMILESC.C.C.CCOC(=O)c1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc(/C=C/N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc2cc[nH]c2cc1N.COC(OC)N(C)C.Cc1cccc(C(=O)O)c1.O=C=O.O=C=O.[2H]CF.[H][H]
InChIInChI=1S/C12H15N3O4.C10H10N2O6.C10H12N2.C8H8O2.C5H13NO2.CH3F.2CO2.3CH4.H2/c1-4-9-7-10(5-6-13(2)3)12(15(18)19)8-11(9)14(16)17;1-3-18-10(13)7-4-6(2)8(11(14)15)5-9(7)12(16)17;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-6-3-2-4-7(5-6)8(9)10;1-6(2)5(7-3)8-4;1-2;2*2-1-3;;;;/h5-8H,4H2,1-3H3;4-5H,3H2,1-2H3;3-6,12H,2,11H2,1H3;2-5H,1H3,(H,9,10);5H,1-4H3;1H3;;;3*1H4;1H/b6-5+;;;;;;;;;;;/i;;;;;1D;;;;;;
InChIKeyTVULLZWPFGKYNO-MXDGUDNYSA-N
XLogP10.29
TPSA371.19 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.20
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen with MolForge

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Related Compounds

1,1-dimethoxy-N,N-dimethylmethanamine;bis(1,5-dimethyl-2,4-dinitrobenzene);(E)-N,N-dimethyl-2-(5-methyl-2,4-dinitrophenyl)ethenamine;methane;5-methyl-1H-indol-6-amine;bis(1,3-xylene)
CID 162173755
(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene
CID 161393546
methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529
1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
CID 67706358
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
lithium;sodium;bis(carbon dioxide);N,N-dimethylpropan-2-amine;dioxomanganese;ethyl 1-benzothiophene-2-carboxylate;ethyl 6-(hydroxymethyl)-1-benzothiophene-2-carboxylate;ethyl 6-methyl-1-benzothiophene-2-carboxylate;6-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid;1-[6-(hydroxymethyl)-1-benzothiophen-2-yl]-2-[1-(2-methylpropoxy)ethoxy]ethanone;methyl 4-[(E)-2-(dimethylamino)ethenyl]-3-nitrobenzoate;methyl 4-formyl-3-nitrobenzoate;methyl 4-methyl-3-nitrobenzoate;2-[2-[1-(2-methylpropoxy)ethoxy]acetyl]-1-benzothiophene-6-carbaldehyde;O-[1-(2-methylpropoxy)ethyl]hydroxylamine;trifluoroborane;hydroxide;periodate
CID 159458675
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid
CID 174490927
1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine
CID 161336250
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen?
The IUPAC name of bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen (CID 161000435) is bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen.
What is the SMILES notation for bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen?
The canonical SMILES for bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen is C.C.C.CCOC(=O)c1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc(/C=C/N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-].CCc1cc2cc[nH]c2cc1N.COC(OC)N(C)C.Cc1cccc(C(=O)O)c1.O=C=O.O=C=O.[2H]CF.[H][H].
What is the InChIKey of bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen?
The InChIKey is TVULLZWPFGKYNO-MXDGUDNYSA-N. The full InChI is InChI=1S/C12H15N3O4.C10H10N2O6.C10H12N2.C8H8O2.C5H13NO2.CH3F.2CO2.3CH4.H2/c1-4-9-7-10(5-6-13(2)3)12(15(18)19)8-11(9)14(16)17;1-3-18-10(13)7-4-6(2)8(11(14)15)5-9(7)12(16)17;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-6-3-2-4-7(5-6)8(9)10;1-6(2)5(7-3)8-4;1-2;2*2-1-3;;;;/h5-8H,4H2,1-3H3;4-5H,3H2,1-2H3;3-6,12H,2,11H2,1H3;2-5H,1H3,(H,9,10);5H,1-4H3;1H3;;;3*1H4;1H/b6-5+;;;;;;;;;;;/i;;;;;1D;;;;;;.
What are the key properties of bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen?
bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen has a molecular weight of 1108.20 g/mol, XLogP of 10.29, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);deuterio(fluoro)methane;1,1-dimethoxy-N,N-dimethylmethanamine;(E)-2-(5-ethyl-2,4-dinitrophenyl)-N,N-dimethylethenamine;5-ethyl-1H-indol-6-amine;ethyl 5-methyl-2,4-dinitrobenzoate;methane;3-methylbenzoic acid;molecular hydrogen is sourced from PubChem (CID 161000435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).