magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride

C87H88Br2ClMgN5O6 — CID 157228993

IUPACmagnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride
SMILESBrc1cnc2ccccc2c1.CC.CC.CC.CC.COC(=O)c1c(Br)cnc2ccccc12.COC(=O)c1c(Cc2ccccc2)cnc2ccccc12.O=Cc1c(Cc2ccccc2)cnc2ccccc12.OCc1c(Cc2ccccc2)cnc2ccccc12.[CH2-]c1ccccc1.[Cl-].[Mg+2]
InChIInChI=1S/C18H15NO2.C17H15NO.C17H13NO.C11H8BrNO2.C9H6BrN.C7H7.4C2H6.ClH.Mg/c1-21-18(20)17-14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)17;2*19-12-16-14(10-13-6-2-1-3-7-13)11-18-17-9-5-4-8-15(16)17;1-15-11(14)10-7-4-2-3-5-9(7)13-6-8(10)12;10-8-5-7-3-1-2-4-9(7)11-6-8;1-7-5-3-2-4-6-7;4*1-2;;/h2-10,12H,11H2,1H3;1-9,11,19H,10,12H2;1-9,11-12H,10H2;2-6H,1H3;1-6H;2-6H,1H2;4*1-2H3;1H;/q;;;;;-1;;;;;;+2/p-1
InChIKeyQPALSHJCFJCRDA-UHFFFAOYSA-M
MW1519.26 g/mol
LogP18.95
Rot. Bonds10

About magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride

magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride (PubChem CID 157228993) has the molecular formula C87H88Br2ClMgN5O6 and a molecular weight of 1519.26 g/mol. Its IUPAC name is magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride.

Molecular Properties

Compound Namemagnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride
PubChem CID157228993
Molecular FormulaC87H88Br2ClMgN5O6
Molecular Weight1519.26 g/mol
Exact Mass1515.46
IUPAC Namemagnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride
SMILESBrc1cnc2ccccc2c1.CC.CC.CC.CC.COC(=O)c1c(Br)cnc2ccccc12.COC(=O)c1c(Cc2ccccc2)cnc2ccccc12.O=Cc1c(Cc2ccccc2)cnc2ccccc12.OCc1c(Cc2ccccc2)cnc2ccccc12.[CH2-]c1ccccc1.[Cl-].[Mg+2]
InChIInChI=1S/C18H15NO2.C17H15NO.C17H13NO.C11H8BrNO2.C9H6BrN.C7H7.4C2H6.ClH.Mg/c1-21-18(20)17-14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)17;2*19-12-16-14(10-13-6-2-1-3-7-13)11-18-17-9-5-4-8-15(16)17;1-15-11(14)10-7-4-2-3-5-9(7)13-6-8(10)12;10-8-5-7-3-1-2-4-9(7)11-6-8;1-7-5-3-2-4-6-7;4*1-2;;/h2-10,12H,11H2,1H3;1-9,11,19H,10,12H2;1-9,11-12H,10H2;2-6H,1H3;1-6H;2-6H,1H2;4*1-2H3;1H;/q;;;;;-1;;;;;;+2/p-1
InChIKeyQPALSHJCFJCRDA-UHFFFAOYSA-M
XLogP18.95
TPSA154.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.26
LogP ≤ 518.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride with MolForge

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Related Compounds

2-(5,5-Dimethylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid;2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic acid;bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol)
CID 418939
4-[2-[5-(2,3-Dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid
CID 91517964
Ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid
CID 144822296
3-Benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane
CID 157220353
4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;bis(N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide);quinolin-8-ylboronic acid
CID 157344094
4-Bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate
CID 157482273
Methyl 5-phenylbenzo[c][2,6]naphthyridine-8-carboxylate;5-phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 157507653
1-Benzyl-4-(1-benzylpyridin-1-ium-4-yl)quinolin-1-ium;4-(1-ethylpyridin-1-ium-4-yl)-1-phenylquinolin-1-ium;1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)quinolin-1-ium;methyl 4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]quinolin-1-ium-1-yl]methyl]benzoate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)quinolin-1-ium
CID 157549637
Sodium;2-[[3-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid;methyl 2-[[3-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxylate;hydroxide
CID 157595268
Ethyl 4-bromobenzo[c][2,7]naphthyridine-5-carboxylate;ethyl 4-phenylbenzo[c][2,7]naphthyridine-5-carboxylate
CID 157617824
Acetaldehyde;2-bromopyridine;2-bromopyridine-4-carbaldehyde;ethane;bis([4-(hydroxymethyl)phenyl]boronic acid);4-pyridin-2-ylbenzaldehyde;bis((4-pyridin-2-ylphenyl)methanol)
CID 157734109
8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide;2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;ethane;selenium dioxide
CID 157943384

Frequently Asked Questions

What is the IUPAC name of magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride?
The IUPAC name of magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride (CID 157228993) is magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride.
What is the SMILES notation for magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride?
The canonical SMILES for magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride is Brc1cnc2ccccc2c1.CC.CC.CC.CC.COC(=O)c1c(Br)cnc2ccccc12.COC(=O)c1c(Cc2ccccc2)cnc2ccccc12.O=Cc1c(Cc2ccccc2)cnc2ccccc12.OCc1c(Cc2ccccc2)cnc2ccccc12.[CH2-]c1ccccc1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride?
The InChIKey is QPALSHJCFJCRDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO2.C17H15NO.C17H13NO.C11H8BrNO2.C9H6BrN.C7H7.4C2H6.ClH.Mg/c1-21-18(20)17-14(11-13-7-3-2-4-8-13)12-19-16-10-6-5-9-15(16)17;2*19-12-16-14(10-13-6-2-1-3-7-13)11-18-17-9-5-4-8-15(16)17;1-15-11(14)10-7-4-2-3-5-9(7)13-6-8(10)12;10-8-5-7-3-1-2-4-9(7)11-6-8;1-7-5-3-2-4-6-7;4*1-2;;/h2-10,12H,11H2,1H3;1-9,11,19H,10,12H2;1-9,11-12H,10H2;2-6H,1H3;1-6H;2-6H,1H2;4*1-2H3;1H;/q;;;;;-1;;;;;;+2/p-1.
What are the key properties of magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride?
magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride has a molecular weight of 1519.26 g/mol, XLogP of 18.95, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride is sourced from PubChem (CID 157228993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).