1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine

C44H86N11O3+ — CID 158228763

IUPAC1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCCC1=O.CN1CCCNC1=O.CN1CCN(C)CC1.CN1CCOCC1.C[n+]1ccccc1.Cn1ccnc1
InChIInChI=1S/C7H13NO.C6H14N2.C6H13N.C6H8N.C5H10N2O.C5H11NO.C5H11N.C4H6N2/c1-8-6-4-2-3-5-7(8)9;1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-7-4-2-3-6-5(7)8;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-6-3-2-5-4-6/h2-6H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;2-4H2,1H3,(H,6,8);2-5H2,1H3;2-5H2,1H3;2-4H,1H3/q;;;+1;;;;
InChIKeyAVLRIRMHOGSFES-UHFFFAOYSA-N
MW817.25 g/mol
LogP3.61
Rot. Bonds

About 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine

1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine (PubChem CID 158228763) has the molecular formula C44H86N11O3+ and a molecular weight of 817.25 g/mol. Its IUPAC name is 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine.

Molecular Properties

Compound Name1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine
PubChem CID158228763
Molecular FormulaC44H86N11O3+
Molecular Weight817.25 g/mol
Exact Mass816.69
IUPAC Name1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCCC1=O.CN1CCCNC1=O.CN1CCN(C)CC1.CN1CCOCC1.C[n+]1ccccc1.Cn1ccnc1
InChIInChI=1S/C7H13NO.C6H14N2.C6H13N.C6H8N.C5H10N2O.C5H11NO.C5H11N.C4H6N2/c1-8-6-4-2-3-5-7(8)9;1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-7-4-2-3-6-5(7)8;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-6-3-2-5-4-6/h2-6H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;2-4H2,1H3,(H,6,8);2-5H2,1H3;2-5H2,1H3;2-4H,1H3/q;;;+1;;;;
InChIKeyAVLRIRMHOGSFES-UHFFFAOYSA-N
XLogP3.61
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-methylimidazole;1-methylpiperidine
CID 142002166
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CID 159887928
1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine
CID 161122214
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662
ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 160509410
1-methylpiperidin-2-one;piperidin-2-one
CID 137374388
7-methyl-1,7-diazacyclotridecan-8-one
CID 70065452
ethane;methane;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 161083681
methane;4-methylmorpholine;1-methylpiperidine;1-methylpyrrole-2,5-dione;1-methylpyrrolidine
CID 158818111
1-methylpyrrolidin-2-one;oxetane
CID 170438379
argon;carbanide;1-methylpiperidin-2-one;yttrium
CID 162062562
CID 174856842
CID 174856842

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine?
The IUPAC name of 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine (CID 158228763) is 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine.
What is the SMILES notation for 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine?
The canonical SMILES for 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine is CN1CCCC1.CN1CCCCC1.CN1CCCCCC1=O.CN1CCCNC1=O.CN1CCN(C)CC1.CN1CCOCC1.C[n+]1ccccc1.Cn1ccnc1.
What is the InChIKey of 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine?
The InChIKey is AVLRIRMHOGSFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H14N2.C6H13N.C6H8N.C5H10N2O.C5H11NO.C5H11N.C4H6N2/c1-8-6-4-2-3-5-7(8)9;1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-7-4-2-3-6-5(7)8;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-6-3-2-5-4-6/h2-6H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;2-4H2,1H3,(H,6,8);2-5H2,1H3;2-5H2,1H3;2-4H,1H3/q;;;+1;;;;.
What are the key properties of 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine?
1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine has a molecular weight of 817.25 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine is sourced from PubChem (CID 158228763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).