1-methylidene-4-(trideuteriomethyl)piperazin-1-ium

C6H13N2+ — CID 177070585

IUPAC1-methylidene-4-(trideuteriomethyl)piperazin-1-ium
SMILES[2H]C([2H])([2H])N1CC[N+](=C)CC1
InChIInChI=1S/C6H13N2/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3/q+1/i2D3
InChIKeyBILHIRMFAGMAJG-BMSJAHLVSA-N
MW116.20 g/mol
LogP-0.36
Rot. Bonds1

About 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium

1-methylidene-4-(trideuteriomethyl)piperazin-1-ium (PubChem CID 177070585) has the molecular formula C6H13N2+ and a molecular weight of 116.20 g/mol. Its IUPAC name is 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium.

Molecular Properties

Compound Name1-methylidene-4-(trideuteriomethyl)piperazin-1-ium
PubChem CID177070585
Molecular FormulaC6H13N2+
Molecular Weight116.20 g/mol
Exact Mass116.13
IUPAC Name1-methylidene-4-(trideuteriomethyl)piperazin-1-ium
SMILES[2H]C([2H])([2H])N1CC[N+](=C)CC1
InChIInChI=1S/C6H13N2/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3/q+1/i2D3
InChIKeyBILHIRMFAGMAJG-BMSJAHLVSA-N
XLogP-0.36
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethylpiperazine
CID 7818
1-Ethyl-4-methylpiperazine
CID 12229105
1,1,4-Trimethylpiperazin-1-ium
CID 12781743
lithium N-methylpiperazide
CID 11789143
1-Methylpiperazin-4-ide
CID 141792419
1-Methyl-4-methylidenepiperazin-4-ium
CID 21537313
4-Methylpiperazine-1-carbotelluroaldehyde
CID 10561995
1,4-Dimethylpiper-azine hydrobromide
CID 129787990
Hydride;(4-methylpiperazin-1-yl)aluminum(2+)
CID 20458343
Actinium;1-methylpiperazin-4-ide
CID 20600754
4-Methyl-1-methylenepiperazinium chloride
CID 21537312
N,N-diethyl-2-(methylideneamino)ethanamine
CID 22485274

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium?
The IUPAC name of 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium (CID 177070585) is 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium.
What is the SMILES notation for 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium?
The canonical SMILES for 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium is [2H]C([2H])([2H])N1CC[N+](=C)CC1.
What is the InChIKey of 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium?
The InChIKey is BILHIRMFAGMAJG-BMSJAHLVSA-N. The full InChI is InChI=1S/C6H13N2/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3/q+1/i2D3.
What are the key properties of 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium?
1-methylidene-4-(trideuteriomethyl)piperazin-1-ium has a molecular weight of 116.20 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(trideuteriomethyl)piperazin-1-ium is sourced from PubChem (CID 177070585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).