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

C22H46Br2N4 — CID 24842955

IUPAC1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide
SMILESCC[N+]1(CCN2CCN(CC[N+]3(CC)CCCCC3)CC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N4.2BrH/c1-3-25(17-7-5-8-18-25)21-15-23-11-13-24(14-12-23)16-22-26(4-2)19-9-6-10-20-26;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBXUJEZSUJDQNMN-UHFFFAOYSA-L
MW526.45 g/mol
LogP-3.35
Rot. Bonds8

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

1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide (PubChem CID 24842955) has the molecular formula C22H46Br2N4 and a molecular weight of 526.45 g/mol. Its IUPAC name is 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide.

Molecular Properties

Compound Name1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide
PubChem CID24842955
Molecular FormulaC22H46Br2N4
Molecular Weight526.45 g/mol
Exact Mass524.21
IUPAC Name1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide
SMILESCC[N+]1(CCN2CCN(CC[N+]3(CC)CCCCC3)CC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N4.2BrH/c1-3-25(17-7-5-8-18-25)21-15-23-11-13-24(14-12-23)16-22-26(4-2)19-9-6-10-20-26;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBXUJEZSUJDQNMN-UHFFFAOYSA-L
XLogP-3.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 5-3.35
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-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide?
The IUPAC name of 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide (CID 24842955) is 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide.
What is the SMILES notation for 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide?
The canonical SMILES for 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide is CC[N+]1(CCN2CCN(CC[N+]3(CC)CCCCC3)CC2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide?
The InChIKey is BXUJEZSUJDQNMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H46N4.2BrH/c1-3-25(17-7-5-8-18-25)21-15-23-11-13-24(14-12-23)16-22-26(4-2)19-9-6-10-20-26;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide?
1,4-bis[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide has a molecular weight of 526.45 g/mol, XLogP of -3.35, 8 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-ethylpiperidin-1-ium-1-yl)ethyl]piperazine dibromide is sourced from PubChem (CID 24842955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).