magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride

C77H94Br3Cl5MgN10O14 — CID 158172965

IUPACmagnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride
SMILESC.C.C1COCCN1.CC(C)(O)c1nc2ccc(Cl)cc2cc1N.CCO.CCOC(=O)C(=O)CBr.CCOC(=O)C(=O)C[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1-[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1N.Nc1ccc(Cl)cc1C=O.[Br-].[Br-].[CH3-].[Cl-].[Mg+2].c1ccncc1
InChIInChI=1S/C17H14ClN2O2.C12H11ClN2O2.C12H13ClN2O.C10H12NO3.C7H6ClNO.C5H7BrO3.C5H5N.C4H9NO.C2H6O.2CH4.CH3.2BrH.ClH.Mg/c1-2-22-17(21)16-15(20-8-4-3-5-9-20)11-12-10-13(18)6-7-14(12)19-16;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-2-14-10(13)9(12)8-11-6-4-3-5-7-11;8-6-1-2-7(9)5(3-6)4-10;1-2-9-5(8)4(7)3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-3;;;;;;;/h3-11H,2H2,1H3;3-6H,2,14H2,1H3;3-6,16H,14H2,1-2H3;3-7H,2,8H2,1H3;1-4H,9H2;2-3H2,1H3;1-5H;5H,1-4H2;3H,2H2,1H3;2*1H4;1H3;3*1H;/q+1;;;+1;;;;;;;;-1;;;;+2/p-3
InChIKeyCTXPBWBJNNYTJU-UHFFFAOYSA-K
MW1824.94 g/mol
LogP4.08
Rot. Bonds14

About magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride

magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride (PubChem CID 158172965) has the molecular formula C77H94Br3Cl5MgN10O14 and a molecular weight of 1824.94 g/mol. Its IUPAC name is magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride.

Molecular Properties

Compound Namemagnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride
PubChem CID158172965
Molecular FormulaC77H94Br3Cl5MgN10O14
Molecular Weight1824.94 g/mol
Exact Mass1818.28
IUPAC Namemagnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride
SMILESC.C.C1COCCN1.CC(C)(O)c1nc2ccc(Cl)cc2cc1N.CCO.CCOC(=O)C(=O)CBr.CCOC(=O)C(=O)C[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1-[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1N.Nc1ccc(Cl)cc1C=O.[Br-].[Br-].[CH3-].[Cl-].[Mg+2].c1ccncc1
InChIInChI=1S/C17H14ClN2O2.C12H11ClN2O2.C12H13ClN2O.C10H12NO3.C7H6ClNO.C5H7BrO3.C5H5N.C4H9NO.C2H6O.2CH4.CH3.2BrH.ClH.Mg/c1-2-22-17(21)16-15(20-8-4-3-5-9-20)11-12-10-13(18)6-7-14(12)19-16;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-2-14-10(13)9(12)8-11-6-4-3-5-7-11;8-6-1-2-7(9)5(3-6)4-10;1-2-9-5(8)4(7)3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-3;;;;;;;/h3-11H,2H2,1H3;3-6H,2,14H2,1H3;3-6,16H,14H2,1-2H3;3-7H,2,8H2,1H3;1-4H,9H2;2-3H2,1H3;1-5H;5H,1-4H2;3H,2H2,1H3;2*1H4;1H3;3*1H;/q+1;;;+1;;;;;;;;-1;;;;+2/p-3
InChIKeyCTXPBWBJNNYTJU-UHFFFAOYSA-K
XLogP4.08
TPSA355.51 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.94
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride?
The IUPAC name of magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride (CID 158172965) is magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride.
What is the SMILES notation for magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride?
The canonical SMILES for magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride is C.C.C1COCCN1.CC(C)(O)c1nc2ccc(Cl)cc2cc1N.CCO.CCOC(=O)C(=O)CBr.CCOC(=O)C(=O)C[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1-[n+]1ccccc1.CCOC(=O)c1nc2ccc(Cl)cc2cc1N.Nc1ccc(Cl)cc1C=O.[Br-].[Br-].[CH3-].[Cl-].[Mg+2].c1ccncc1.
What is the InChIKey of magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride?
The InChIKey is CTXPBWBJNNYTJU-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H14ClN2O2.C12H11ClN2O2.C12H13ClN2O.C10H12NO3.C7H6ClNO.C5H7BrO3.C5H5N.C4H9NO.C2H6O.2CH4.CH3.2BrH.ClH.Mg/c1-2-22-17(21)16-15(20-8-4-3-5-9-20)11-12-10-13(18)6-7-14(12)19-16;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11;1-2-14-10(13)9(12)8-11-6-4-3-5-7-11;8-6-1-2-7(9)5(3-6)4-10;1-2-9-5(8)4(7)3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-3;;;;;;;/h3-11H,2H2,1H3;3-6H,2,14H2,1H3;3-6,16H,14H2,1-2H3;3-7H,2,8H2,1H3;1-4H,9H2;2-3H2,1H3;1-5H;5H,1-4H2;3H,2H2,1H3;2*1H4;1H3;3*1H;/q+1;;;+1;;;;;;;;-1;;;;+2/p-3.
What are the key properties of magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride?
magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride has a molecular weight of 1824.94 g/mol, XLogP of 4.08, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-amino-5-chlorobenzaldehyde;2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol;carbanide;ethanol;ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 3-bromo-2-oxopropanoate;ethyl 6-chloro-3-pyridin-1-ium-1-ylquinoline-2-carboxylate;ethyl 2-oxo-3-pyridin-1-ium-1-ylpropanoate;methane;morpholine;pyridine;dibromide;chloride is sourced from PubChem (CID 158172965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).