1,1,4-trimethylpiperazin-1-ium

C7H17N2+ — CID 12781743

IUPAC1,1,4-trimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(C)CC1
InChIInChI=1S/C7H17N2/c1-8-4-6-9(2,3)7-5-8/h4-7H2,1-3H3/q+1
InChIKeyQRFWWTAZQNOWMN-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.01
Rot. Bonds

About 1,1,4-trimethylpiperazin-1-ium

1,1,4-trimethylpiperazin-1-ium (PubChem CID 12781743) has the molecular formula C7H17N2+ and a molecular weight of 129.23 g/mol. Its IUPAC name is 1,1,4-trimethylpiperazin-1-ium.

Molecular Properties

Compound Name1,1,4-trimethylpiperazin-1-ium
PubChem CID12781743
Molecular FormulaC7H17N2+
Molecular Weight129.23 g/mol
Exact Mass129.14
IUPAC Name1,1,4-trimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(C)CC1
InChIInChI=1S/C7H17N2/c1-8-4-6-9(2,3)7-5-8/h4-7H2,1-3H3/q+1
InChIKeyQRFWWTAZQNOWMN-UHFFFAOYSA-N
XLogP0.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.01
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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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethylpiperazin-1-ium?
The IUPAC name of 1,1,4-trimethylpiperazin-1-ium (CID 12781743) is 1,1,4-trimethylpiperazin-1-ium.
What is the SMILES notation for 1,1,4-trimethylpiperazin-1-ium?
The canonical SMILES for 1,1,4-trimethylpiperazin-1-ium is CN1CC[N+](C)(C)CC1.
What is the InChIKey of 1,1,4-trimethylpiperazin-1-ium?
The InChIKey is QRFWWTAZQNOWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N2/c1-8-4-6-9(2,3)7-5-8/h4-7H2,1-3H3/q+1.
What are the key properties of 1,1,4-trimethylpiperazin-1-ium?
1,1,4-trimethylpiperazin-1-ium has a molecular weight of 129.23 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethylpiperazin-1-ium is sourced from PubChem (CID 12781743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).