magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride

C45H53Cl3MgN6O3 — CID 159060865

IUPACmagnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride
SMILESC.COc1cc(N2CCN(C(C)c3ccnc4ccccc34)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=Cc1ccnc2ccccc12.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C22H24ClN3O.C11H15ClN2O.C10H7NO.CH4.CH3.ClH.Mg/c1-16(18-9-10-24-21-6-4-3-5-19(18)21)25-11-13-26(14-12-25)17-7-8-20(23)22(15-17)27-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;12-7-8-5-6-11-10-4-2-1-3-9(8)10;;;;/h3-10,15-16H,11-14H2,1-2H3;2-3,8,13H,4-7H2,1H3;1-7H;1H4;1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyULCPBLNHXJIDCF-UHFFFAOYSA-M
MW856.62 g/mol
LogP6.30
Rot. Bonds7

About magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride

magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride (PubChem CID 159060865) has the molecular formula C45H53Cl3MgN6O3 and a molecular weight of 856.62 g/mol. Its IUPAC name is magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride.

Molecular Properties

Compound Namemagnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride
PubChem CID159060865
Molecular FormulaC45H53Cl3MgN6O3
Molecular Weight856.62 g/mol
Exact Mass854.31
IUPAC Namemagnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride
SMILESC.COc1cc(N2CCN(C(C)c3ccnc4ccccc34)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=Cc1ccnc2ccccc12.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C22H24ClN3O.C11H15ClN2O.C10H7NO.CH4.CH3.ClH.Mg/c1-16(18-9-10-24-21-6-4-3-5-19(18)21)25-11-13-26(14-12-25)17-7-8-20(23)22(15-17)27-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;12-7-8-5-6-11-10-4-2-1-3-9(8)10;;;;/h3-10,15-16H,11-14H2,1-2H3;2-3,8,13H,4-7H2,1H3;1-7H;1H4;1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyULCPBLNHXJIDCF-UHFFFAOYSA-M
XLogP6.30
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride with MolForge

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Related Compounds

4-(1-piperazin-1-ylethyl)quinoline
CID 3377936
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[4,3-b]pyridin-2-ylacetaldehyde
CID 87549842
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
1-(4-chloro-3-methoxyphenyl)-4-[1-(2,3-dimethyl-4-propan-2-yloxyphenyl)ethyl]piperazine
CID 58588861
4-[(2,4-dichlorophenyl)-piperazin-1-ylmethyl]quinoline
CID 4209519
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde
CID 87549031
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87580342
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
1-(4-chloro-3-methoxyphenyl)-4-[1-(4-cyclopentyloxy-2,3-dimethylphenyl)ethyl]piperazine
CID 58589211
1-[(1R)-1-(4-methoxynaphthalen-1-yl)ethyl]piperazine;dihydrochloride
CID 171296885
1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
CID 110452672

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride?
The IUPAC name of magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride (CID 159060865) is magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride.
What is the SMILES notation for magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride?
The canonical SMILES for magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride is C.COc1cc(N2CCN(C(C)c3ccnc4ccccc34)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=Cc1ccnc2ccccc12.[CH3-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride?
The InChIKey is ULCPBLNHXJIDCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24ClN3O.C11H15ClN2O.C10H7NO.CH4.CH3.ClH.Mg/c1-16(18-9-10-24-21-6-4-3-5-19(18)21)25-11-13-26(14-12-25)17-7-8-20(23)22(15-17)27-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;12-7-8-5-6-11-10-4-2-1-3-9(8)10;;;;/h3-10,15-16H,11-14H2,1-2H3;2-3,8,13H,4-7H2,1H3;1-7H;1H4;1H3;1H;/q;;;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride?
magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride has a molecular weight of 856.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;1-(4-chloro-3-methoxyphenyl)piperazine;4-[1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethyl]quinoline;methane;quinoline-4-carbaldehyde;chloride is sourced from PubChem (CID 159060865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).