4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide

C14H32I2N4 — CID 3066030

IUPAC4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C14H32N4.2HI/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKLSPPSSCVKCYSY-UHFFFAOYSA-L
MW510.25 g/mol
LogP-6.22
Rot. Bonds3

About 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide

4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide (PubChem CID 3066030) has the molecular formula C14H32I2N4 and a molecular weight of 510.25 g/mol. Its IUPAC name is 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide.

Molecular Properties

Compound Name4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide
PubChem CID3066030
Molecular FormulaC14H32I2N4
Molecular Weight510.25 g/mol
Exact Mass510.07
IUPAC Name4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C14H32N4.2HI/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKLSPPSSCVKCYSY-UHFFFAOYSA-L
XLogP-6.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.25
LogP ≤ 5-6.22
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 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide?
The IUPAC name of 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide (CID 3066030) is 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide.
What is the SMILES notation for 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide?
The canonical SMILES for 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide is C[N+]1(C)CCN(CCN2CC[N+](C)(C)CC2)CC1.[I-].[I-].
What is the InChIKey of 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide?
The InChIKey is KLSPPSSCVKCYSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N4.2HI/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide?
4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide has a molecular weight of 510.25 g/mol, XLogP of -6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-1,1-dimethylpiperazin-1-ium diiodide is sourced from PubChem (CID 3066030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).