dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate

C54H80Br2ClCs2N9O13 — CID 161362133

IUPACdicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate
SMILESC.C.C.CC#N.Cc1cc(N)ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1N.Cc1cc([N+](=O)[O-])ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCBr.O=C(Cl)CCCCBr.O=CO[O-].[Cs+].[Cs+].[H-].[H][H]
InChIInChI=1S/C12H15BrN2O3.C12H14N2O3.C12H16N2O.C7H8N2O2.C5H8BrClO.C2H3N.CH2O3.3CH4.2Cs.H2.H/c1-9-8-10(15(17)18)5-6-11(9)14-12(16)4-2-3-7-13;1-9-8-10(14(16)17)5-6-11(9)13-7-3-2-4-12(13)15;1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(14)15;1-5-4-6(9(10)11)2-3-7(5)8;6-4-2-1-3-5(7)8;1-2-3;2-1-4-3;;;;;;;/h5-6,8H,2-4,7H2,1H3,(H,14,16);5-6,8H,2-4,7H2,1H3;5-6,8H,2-4,7,13H2,1H3;2-4H,8H2,1H3;1-4H2;1H3;1,3H;3*1H4;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyXHNLZWISJLPGQC-UHFFFAOYSA-M
MW1524.35 g/mol
LogP6.96
Rot. Bonds15

About dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate

dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate (PubChem CID 161362133) has the molecular formula C54H80Br2ClCs2N9O13 and a molecular weight of 1524.35 g/mol. Its IUPAC name is dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate.

Molecular Properties

Compound Namedicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate
PubChem CID161362133
Molecular FormulaC54H80Br2ClCs2N9O13
Molecular Weight1524.35 g/mol
Exact Mass1521.20
IUPAC Namedicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate
SMILESC.C.C.CC#N.Cc1cc(N)ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1N.Cc1cc([N+](=O)[O-])ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCBr.O=C(Cl)CCCCBr.O=CO[O-].[Cs+].[Cs+].[H-].[H][H]
InChIInChI=1S/C12H15BrN2O3.C12H14N2O3.C12H16N2O.C7H8N2O2.C5H8BrClO.C2H3N.CH2O3.3CH4.2Cs.H2.H/c1-9-8-10(15(17)18)5-6-11(9)14-12(16)4-2-3-7-13;1-9-8-10(14(16)17)5-6-11(9)13-7-3-2-4-12(13)15;1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(14)15;1-5-4-6(9(10)11)2-3-7(5)8;6-4-2-1-3-5(7)8;1-2-3;2-1-4-3;;;;;;;/h5-6,8H,2-4,7H2,1H3,(H,14,16);5-6,8H,2-4,7H2,1H3;5-6,8H,2-4,7,13H2,1H3;2-4H,8H2,1H3;1-4H2;1H3;1,3H;3*1H4;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyXHNLZWISJLPGQC-UHFFFAOYSA-M
XLogP6.96
TPSA341.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.35
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate with MolForge

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Related Compounds

dicesium;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;ethenimine;hydride;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate
CID 158520886
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
5-bromo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 107909776
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
dicesium;1-(2-chloro-4-methylphenyl)pyrrolidin-2-one;1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one;1,2-dichloro-4-nitrobenzene;hydride;methane;molecular hydrogen;oxido formate;pyrrolidin-2-one
CID 159233138
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
5-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 43347098
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
N-(2-methyl-4-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511146
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione
CID 159952812
2-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686600

Frequently Asked Questions

What is the IUPAC name of dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate?
The IUPAC name of dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate (CID 161362133) is dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate.
What is the SMILES notation for dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate?
The canonical SMILES for dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate is C.C.C.CC#N.Cc1cc(N)ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1N.Cc1cc([N+](=O)[O-])ccc1N1CCCCC1=O.Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCBr.O=C(Cl)CCCCBr.O=CO[O-].[Cs+].[Cs+].[H-].[H][H].
What is the InChIKey of dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate?
The InChIKey is XHNLZWISJLPGQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15BrN2O3.C12H14N2O3.C12H16N2O.C7H8N2O2.C5H8BrClO.C2H3N.CH2O3.3CH4.2Cs.H2.H/c1-9-8-10(15(17)18)5-6-11(9)14-12(16)4-2-3-7-13;1-9-8-10(14(16)17)5-6-11(9)13-7-3-2-4-12(13)15;1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(14)15;1-5-4-6(9(10)11)2-3-7(5)8;6-4-2-1-3-5(7)8;1-2-3;2-1-4-3;;;;;;;/h5-6,8H,2-4,7H2,1H3,(H,14,16);5-6,8H,2-4,7H2,1H3;5-6,8H,2-4,7,13H2,1H3;2-4H,8H2,1H3;1-4H2;1H3;1,3H;3*1H4;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate?
dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate has a molecular weight of 1524.35 g/mol, XLogP of 6.96, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate is sourced from PubChem (CID 161362133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).