lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride

C95H105BrCl2LiMgN10O11- — CID 157114099

About lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride

lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride (PubChem CID 157114099) has the molecular formula C95H105BrCl2LiMgN10O11- and a molecular weight of 1745.00 g/mol. Its IUPAC name is lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride.

Molecular Properties

• Compound Name: lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride
• PubChem CID: 157114099
• Molecular Formula: C95H105BrCl2LiMgN10O11-
• Molecular Weight: 1745.00 g/mol
• Exact Mass: 1741.65
• IUPAC Name: lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride
• SMILES: C[CH-]C.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2CCOCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(C2CCOCC2)cc1.O=C1CCOCC1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(C2(O)CCOCC2)cc1.[C-]#[N+]c1ccc(C2=CCOCC2)cc1.[C-]#[N+]c1ccc(C2CCOCC2)cc1.[Cl-].[Cl-].[H-].[Li+].[Mg+2]
• InChI: InChI=1S/C22H23N3O2.C12H13NO2.C12H13NO.C12H11NO.C12H17NO.C10H8N2O2.C7H4BrN.C5H8O2.C3H7.2ClH.Li.Mg.H/c1-15-20(13-19-3-2-10-23-21(19)25-15)22(26)24-14-16-4-6-17(7-5-16)18-8-11-27-12-9-18;1-13-11-4-2-10(3-5-11)12(14)6-8-15-9-7-12;2*1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-9-7-4-2-6(8)3-5-7;6-5-1-3-7-4-2-5;1-3-2;;;;;/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H,24,26);2-5,14H,6-9H2;2-5,11H,6-9H2;2-6H,7-9H2;1-4,12H,5-9,13H2;2-5H,1H3,(H,13,14);2-5H;1-4H2;3H,1-2H3;2*1H;;;/q;;;;;;;;-1;;;+1;+2;-1/p-2
• InChIKey: IQUUTKDKVZWIAV-UHFFFAOYSA-L
• XLogP: 11.19
• TPSA: 254.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.00
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride?

The IUPAC name of lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride (CID 157114099) is lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride.

What is the SMILES notation for lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride?

The canonical SMILES for lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride is C[CH-]C.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2CCOCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(C2CCOCC2)cc1.O=C1CCOCC1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(C2(O)CCOCC2)cc1.[C-]#[N+]c1ccc(C2=CCOCC2)cc1.[C-]#[N+]c1ccc(C2CCOCC2)cc1.[Cl-].[Cl-].[H-].[Li+].[Mg+2].

What is the InChIKey of lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride?

The InChIKey is IQUUTKDKVZWIAV-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23N3O2.C12H13NO2.C12H13NO.C12H11NO.C12H17NO.C10H8N2O2.C7H4BrN.C5H8O2.C3H7.2ClH.Li.Mg.H/c1-15-20(13-19-3-2-10-23-21(19)25-15)22(26)24-14-16-4-6-17(7-5-16)18-8-11-27-12-9-18;1-13-11-4-2-10(3-5-11)12(14)6-8-15-9-7-12;2*1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-9-7-4-2-6(8)3-5-7;6-5-1-3-7-4-2-5;1-3-2;;;;;/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H,24,26);2-5,14H,6-9H2;2-5,11H,6-9H2;2-6H,7-9H2;1-4,12H,5-9,13H2;2-5H,1H3,(H,13,14);2-5H;1-4H2;3H,1-2H3;2*1H;;;/q;;;;;;;;-1;;;+1;+2;-1/p-2.

What are the key properties of lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride?

lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride has a molecular weight of 1745.00 g/mol, XLogP of 11.19, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride is sourced from PubChem (CID 157114099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).