1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one

C11H23N2O+ — CID 89296573

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C11H23N2O/c1-10(2)9-11(14)12-5-7-13(3,4)8-6-12/h10H,5-9H2,1-4H3/q+1
InChIKeyWKWUUXMRYRKVQP-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.95
Rot. Bonds2

About 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one

1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one (PubChem CID 89296573) has the molecular formula C11H23N2O+ and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
PubChem CID89296573
Molecular FormulaC11H23N2O+
Molecular Weight199.32 g/mol
Exact Mass199.18
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C11H23N2O/c1-10(2)9-11(14)12-5-7-13(3,4)8-6-12/h10H,5-9H2,1-4H3/q+1
InChIKeyWKWUUXMRYRKVQP-UHFFFAOYSA-N
XLogP0.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
5-amino-4-methyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]pentan-1-one
CID 82011875
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 83084266
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one (CID 89296573) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one?
The InChIKey is WKWUUXMRYRKVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2O/c1-10(2)9-11(14)12-5-7-13(3,4)8-6-12/h10H,5-9H2,1-4H3/q+1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one?
1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one has a molecular weight of 199.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 89296573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).