magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride

C90H138BrClF4MgN14O10S5SiTi — CID 162119531

IUPACmagnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride
SMILESCC(C)(C)S(=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)N=Cc1ccncc1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CN(c1c[c-]ccc1F)[Si](C)(C)C.Cl.O=Cc1ccncc1.[Br-].[Mg+2].[Ti]
InChIInChI=1S/3C16H20FN3OS.C10H15FNSi.C10H14N2OS.C6H5NO.C4H11NOS.4C3H8O.BrH.ClH.Mg.Ti/c3*1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-10(2,3)14(13)12-8-9-4-6-11-7-5-9;8-5-6-1-3-7-4-2-6;1-4(2,3)7(5)6;4*1-3(2)4;;;;/h3*4-10,15,20H,18H2,1-3H3;5,7-8H,1-4H3;4-8H,1-3H3;1-5H;5H2,1-3H3;4*3-4H,1-2H3;2*1H;;/q;;;-1;;;;;;;;;;+2;/p-1/t2*15?,22-;;;14-;;7-;;;;;;;;/m11..1.1......../s1
InChIKeyXIWFAYVACZBDHU-MDUVBBSSSA-M
MW2028.12 g/mol
LogP13.58
Rot. Bonds17

About magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride

magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride (PubChem CID 162119531) has the molecular formula C90H138BrClF4MgN14O10S5SiTi and a molecular weight of 2028.12 g/mol. Its IUPAC name is magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride.

Molecular Properties

Compound Namemagnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride
PubChem CID162119531
Molecular FormulaC90H138BrClF4MgN14O10S5SiTi
Molecular Weight2028.12 g/mol
Exact Mass2024.72
IUPAC Namemagnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride
SMILESCC(C)(C)S(=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)N=Cc1ccncc1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CN(c1c[c-]ccc1F)[Si](C)(C)C.Cl.O=Cc1ccncc1.[Br-].[Mg+2].[Ti]
InChIInChI=1S/3C16H20FN3OS.C10H15FNSi.C10H14N2OS.C6H5NO.C4H11NOS.4C3H8O.BrH.ClH.Mg.Ti/c3*1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-10(2,3)14(13)12-8-9-4-6-11-7-5-9;8-5-6-1-3-7-4-2-6;1-4(2,3)7(5)6;4*1-3(2)4;;;;/h3*4-10,15,20H,18H2,1-3H3;5,7-8H,1-4H3;4-8H,1-3H3;1-5H;5H2,1-3H3;4*3-4H,1-2H3;2*1H;;/q;;;-1;;;;;;;;;;+2;/p-1/t2*15?,22-;;;14-;;7-;;;;;;;;/m11..1.1......../s1
InChIKeyXIWFAYVACZBDHU-MDUVBBSSSA-M
XLogP13.58
TPSA403.56 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002028.12
LogP ≤ 513.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride?
The IUPAC name of magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride (CID 162119531) is magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride.
What is the SMILES notation for magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride?
The canonical SMILES for magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride is CC(C)(C)S(=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)N=Cc1ccncc1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@@](=O)NC(c1ccncc1)c1ccc(F)c(N)c1.CC(C)(C)[S@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CN(c1c[c-]ccc1F)[Si](C)(C)C.Cl.O=Cc1ccncc1.[Br-].[Mg+2].[Ti].
What is the InChIKey of magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride?
The InChIKey is XIWFAYVACZBDHU-MDUVBBSSSA-M. The full InChI is InChI=1S/3C16H20FN3OS.C10H15FNSi.C10H14N2OS.C6H5NO.C4H11NOS.4C3H8O.BrH.ClH.Mg.Ti/c3*1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-10(2,3)14(13)12-8-9-4-6-11-7-5-9;8-5-6-1-3-7-4-2-6;1-4(2,3)7(5)6;4*1-3(2)4;;;;/h3*4-10,15,20H,18H2,1-3H3;5,7-8H,1-4H3;4-8H,1-3H3;1-5H;5H2,1-3H3;4*3-4H,1-2H3;2*1H;;/q;;;-1;;;;;;;;;;+2;/p-1/t2*15?,22-;;;14-;;7-;;;;;;;;/m11..1.1......../s1.
What are the key properties of magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride?
magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride has a molecular weight of 2028.12 g/mol, XLogP of 13.58, 17 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis((R)-N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide);N-[(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;(R)-2-methylpropane-2-sulfinamide;(R)-2-methyl-N-(pyridin-4-ylmethylidene)propane-2-sulfinamide;tetrakis(propan-2-ol);pyridine-4-carbaldehyde;titanium;bromide;hydrochloride is sourced from PubChem (CID 162119531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).