2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid

C8H17N2O2+ — CID 11630800

IUPAC2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
SMILESC[N+]1(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C8H16N2O2/c1-10(2)5-3-9(4-6-10)7-8(11)12/h3-7H2,1-2H3/p+1
InChIKeyFNTIPILTLXMRQA-UHFFFAOYSA-O
MW173.24 g/mol
LogP-0.54
Rot. Bonds2

About 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid

2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid (PubChem CID 11630800) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
PubChem CID11630800
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
SMILESC[N+]1(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C8H16N2O2/c1-10(2)5-3-9(4-6-10)7-8(11)12/h3-7H2,1-2H3/p+1
InChIKeyFNTIPILTLXMRQA-UHFFFAOYSA-O
XLogP-0.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
CID 162497028
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
ethane;2-piperazin-1-ylacetic acid
CID 143723779
CID 157263533
CID 157263533
4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
CID 3065014
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid (CID 11630800) is 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid is C[N+]1(C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid?
The InChIKey is FNTIPILTLXMRQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O2/c1-10(2)5-3-9(4-6-10)7-8(11)12/h3-7H2,1-2H3/p+1.
What are the key properties of 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid?
2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid has a molecular weight of 173.24 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid is sourced from PubChem (CID 11630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).