1,1,4-trimethylpiperazin-1-ium chloride

C7H17ClN2 — CID 12781742

IUPAC1,1,4-trimethylpiperazin-1-ium chloride
SMILESCN1CC[N+](C)(C)CC1.[Cl-]
InChIInChI=1S/C7H17N2.ClH/c1-8-4-6-9(2,3)7-5-8;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyMPERFAWAGYYHPW-UHFFFAOYSA-M
MW164.68 g/mol
LogP-2.99
Rot. Bonds

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

1,1,4-trimethylpiperazin-1-ium chloride (PubChem CID 12781742) has the molecular formula C7H17ClN2 and a molecular weight of 164.68 g/mol. Its IUPAC name is 1,1,4-trimethylpiperazin-1-ium chloride.

Molecular Properties

Compound Name1,1,4-trimethylpiperazin-1-ium chloride
PubChem CID12781742
Molecular FormulaC7H17ClN2
Molecular Weight164.68 g/mol
Exact Mass164.11
IUPAC Name1,1,4-trimethylpiperazin-1-ium chloride
SMILESCN1CC[N+](C)(C)CC1.[Cl-]
InChIInChI=1S/C7H17N2.ClH/c1-8-4-6-9(2,3)7-5-8;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyMPERFAWAGYYHPW-UHFFFAOYSA-M
XLogP-2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 5-2.99
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 chloride?
The IUPAC name of 1,1,4-trimethylpiperazin-1-ium chloride (CID 12781742) is 1,1,4-trimethylpiperazin-1-ium chloride.
What is the SMILES notation for 1,1,4-trimethylpiperazin-1-ium chloride?
The canonical SMILES for 1,1,4-trimethylpiperazin-1-ium chloride is CN1CC[N+](C)(C)CC1.[Cl-].
What is the InChIKey of 1,1,4-trimethylpiperazin-1-ium chloride?
The InChIKey is MPERFAWAGYYHPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17N2.ClH/c1-8-4-6-9(2,3)7-5-8;/h4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1,4-trimethylpiperazin-1-ium chloride?
1,1,4-trimethylpiperazin-1-ium chloride has a molecular weight of 164.68 g/mol, XLogP of -2.99, 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 chloride is sourced from PubChem (CID 12781742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).