1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine

C20H42N4+2 — CID 3063129

IUPAC1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1
InChIInChI=1S/C20H42N4/c1-23(15-5-3-6-16-23)19-13-21-9-11-22(12-10-21)14-20-24(2)17-7-4-8-18-24/h3-20H2,1-2H3/q+2
InChIKeyTWNDTWBRYWQPFA-UHFFFAOYSA-N
MW338.58 g/mol
LogP1.87
Rot. Bonds6

About 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine

1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine (PubChem CID 3063129) has the molecular formula C20H42N4+2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine
PubChem CID3063129
Molecular FormulaC20H42N4+2
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC Name1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1
InChIInChI=1S/C20H42N4/c1-23(15-5-3-6-16-23)19-13-21-9-11-22(12-10-21)14-20-24(2)17-7-4-8-18-24/h3-20H2,1-2H3/q+2
InChIKeyTWNDTWBRYWQPFA-UHFFFAOYSA-N
XLogP1.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine?
The IUPAC name of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine (CID 3063129) is 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine.
What is the SMILES notation for 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine?
The canonical SMILES for 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine is C[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1.
What is the InChIKey of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine?
The InChIKey is TWNDTWBRYWQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4/c1-23(15-5-3-6-16-23)19-13-21-9-11-22(12-10-21)14-20-24(2)17-7-4-8-18-24/h3-20H2,1-2H3/q+2.
What are the key properties of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine?
1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine has a molecular weight of 338.58 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine is sourced from PubChem (CID 3063129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).