4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide

C22H48I2N4 — CID 3063709

IUPAC4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C22H48N4.2HI/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyIGTLEAZEFJLUMO-UHFFFAOYSA-L
MW622.46 g/mol
LogP-3.10
Rot. Bonds11

About 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide

4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide (PubChem CID 3063709) has the molecular formula C22H48I2N4 and a molecular weight of 622.46 g/mol. Its IUPAC name is 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide.

Molecular Properties

Compound Name4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide
PubChem CID3063709
Molecular FormulaC22H48I2N4
Molecular Weight622.46 g/mol
Exact Mass622.20
IUPAC Name4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C22H48N4.2HI/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyIGTLEAZEFJLUMO-UHFFFAOYSA-L
XLogP-3.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.46
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide?
The IUPAC name of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide (CID 3063709) is 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide.
What is the SMILES notation for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide?
The canonical SMILES for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide is C[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-].
What is the InChIKey of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide?
The InChIKey is IGTLEAZEFJLUMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H48N4.2HI/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide?
4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide has a molecular weight of 622.46 g/mol, XLogP of -3.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium diiodide is sourced from PubChem (CID 3063709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).