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

C20H42I2N4 — CID 3063128

IUPAC1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N4.2HI/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;2*1H/q+2;;/p-2
InChIKeyAGAOKCIWFPYSEP-UHFFFAOYSA-L
MW592.39 g/mol
LogP-4.13
Rot. Bonds6

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

1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide (PubChem CID 3063128) has the molecular formula C20H42I2N4 and a molecular weight of 592.39 g/mol. Its IUPAC name is 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide.

Molecular Properties

Compound Name1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide
PubChem CID3063128
Molecular FormulaC20H42I2N4
Molecular Weight592.39 g/mol
Exact Mass592.15
IUPAC Name1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N4.2HI/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;2*1H/q+2;;/p-2
InChIKeyAGAOKCIWFPYSEP-UHFFFAOYSA-L
XLogP-4.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.39
LogP ≤ 5-4.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 diiodide?
The IUPAC name of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide (CID 3063128) is 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide.
What is the SMILES notation for 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide?
The canonical SMILES for 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide is C[N+]1(CCN2CCN(CC[N+]3(C)CCCCC3)CC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide?
The InChIKey is AGAOKCIWFPYSEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N4.2HI/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;2*1H/q+2;;/p-2.
What are the key properties of 1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide?
1,4-bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperazine diiodide has a molecular weight of 592.39 g/mol, XLogP of -4.13, 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 diiodide is sourced from PubChem (CID 3063128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).