2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride

C10H25Cl2N3 — CID 139156597

IUPAC2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride
SMILESC[NH+](C)CCN1CC[N+](C)(C)CC1.[Cl-].[Cl-]
InChIInChI=1S/C10H24N3.2ClH/c1-11(2)5-6-12-7-9-13(3,4)10-8-12;;/h5-10H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyPKZZJWOKPNKOSO-UHFFFAOYSA-M
MW258.24 g/mol
LogP-7.47
Rot. Bonds3

About 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride

2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride (PubChem CID 139156597) has the molecular formula C10H25Cl2N3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride.

Molecular Properties

Compound Name2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride
PubChem CID139156597
Molecular FormulaC10H25Cl2N3
Molecular Weight258.24 g/mol
Exact Mass257.14
IUPAC Name2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride
SMILESC[NH+](C)CCN1CC[N+](C)(C)CC1.[Cl-].[Cl-]
InChIInChI=1S/C10H24N3.2ClH/c1-11(2)5-6-12-7-9-13(3,4)10-8-12;;/h5-10H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyPKZZJWOKPNKOSO-UHFFFAOYSA-M
XLogP-7.47
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 5-7.47
H-Bond Donors ≤ 51
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 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride?
The IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride (CID 139156597) is 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride.
What is the SMILES notation for 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride?
The canonical SMILES for 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride is C[NH+](C)CCN1CC[N+](C)(C)CC1.[Cl-].[Cl-].
What is the InChIKey of 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride?
The InChIKey is PKZZJWOKPNKOSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N3.2ClH/c1-11(2)5-6-12-7-9-13(3,4)10-8-12;;/h5-10H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride?
2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride has a molecular weight of 258.24 g/mol, XLogP of -7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl-dimethylazanium dichloride is sourced from PubChem (CID 139156597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).