magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide

C38H39BrMgN4O6 — CID 161375717

IUPACmagnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide
SMILESC1CCOC1.CC(=O)c1ccc2ncccc2c1.CON(C)C(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H12N2O2.C11H9NO.C10H7NO2.C4H8O.CH3.BrH.Mg/c1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-2-4-5-3-1;;;/h3-8H,1-2H3;2-7H,1H3;1-6H,(H,12,13);1-4H2;1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyIIAFITWBKBVJRT-UHFFFAOYSA-M
MW751.96 g/mol
LogP4.11
Rot. Bonds4

About magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide

magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide (PubChem CID 161375717) has the molecular formula C38H39BrMgN4O6 and a molecular weight of 751.96 g/mol. Its IUPAC name is magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide
PubChem CID161375717
Molecular FormulaC38H39BrMgN4O6
Molecular Weight751.96 g/mol
Exact Mass750.19
IUPAC Namemagnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide
SMILESC1CCOC1.CC(=O)c1ccc2ncccc2c1.CON(C)C(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H12N2O2.C11H9NO.C10H7NO2.C4H8O.CH3.BrH.Mg/c1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-2-4-5-3-1;;;/h3-8H,1-2H3;2-7H,1H3;1-6H,(H,12,13);1-4H2;1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyIIAFITWBKBVJRT-UHFFFAOYSA-M
XLogP4.11
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
ethyl 1-benzyl-5-pyridin-3-yl-3,4-dihydro-2H-benzo[h][1,6]naphthyridine-9-carboxylate
CID 76314491
Ethyl 1-benzyl-2-oxo-5-pyridin-3-yl-3,4-dihydrobenzo[h][1,6]naphthyridine-9-carboxylate
CID 76310867
3,5-Di(quinolin-6-yl)benzoic acid
CID 145958411
2-Diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid
CID 157051738
Sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide
CID 159781370
1-(3-Methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium
CID 160963717
3-[(Z)-4-oxo-4-[3-(trifluoromethyl)quinolin-6-yl]but-2-enyl]quinoline-6-carboxylic acid
CID 174104280
US20250091994, Example 155
CID 176732740
Disilver;tetrakis(quinoline-6-carboxylic acid);dinitrate
CID 139139320
Tetraoxidanium;manganese(2+);bis(4-nitrobenzoic acid);bis(1-oxidoquinolin-1-ium);dihydroxide;dihydrate
CID 168336849
3-Butanoyl-4-(2-methylanilino)quinoline-8-carboxamide;3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylic acid
CID 21571036

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide?
The IUPAC name of magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide (CID 161375717) is magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide.
What is the SMILES notation for magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide?
The canonical SMILES for magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide is C1CCOC1.CC(=O)c1ccc2ncccc2c1.CON(C)C(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide?
The InChIKey is IIAFITWBKBVJRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O2.C11H9NO.C10H7NO2.C4H8O.CH3.BrH.Mg/c1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-2-4-5-3-1;;;/h3-8H,1-2H3;2-7H,1H3;1-6H,(H,12,13);1-4H2;1H3;1H;/q;;;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide?
magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide has a molecular weight of 751.96 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide is sourced from PubChem (CID 161375717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).