4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide

C18H40I2N4 — CID 3065014

IUPAC4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C18H40N4.2HI/c1-21(2)15-11-19(12-16-21)9-7-5-6-8-10-20-13-17-22(3,4)18-14-20;;/h5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPAHOZSMDIGYFTB-UHFFFAOYSA-L
MW566.35 g/mol
LogP-4.66
Rot. Bonds7

About 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide

4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide (PubChem CID 3065014) has the molecular formula C18H40I2N4 and a molecular weight of 566.35 g/mol. Its IUPAC name is 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide.

Molecular Properties

Compound Name4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
PubChem CID3065014
Molecular FormulaC18H40I2N4
Molecular Weight566.35 g/mol
Exact Mass566.13
IUPAC Name4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
SMILESC[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-]
InChIInChI=1S/C18H40N4.2HI/c1-21(2)15-11-19(12-16-21)9-7-5-6-8-10-20-13-17-22(3,4)18-14-20;;/h5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPAHOZSMDIGYFTB-UHFFFAOYSA-L
XLogP-4.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.35
LogP ≤ 5-4.66
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'}

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Related Compounds

1,1-dimethyl-4-propylpiperazin-1-ium chloride
CID 139730617
4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
CID 84819689
2-(4,4-dimethylpiperazin-4-ium-1-yl)-N,N-dimethylethanamine
CID 139156598
2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
CID 11630800
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
CID 170732630
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium
CID 168851440
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
1-hexyl-4-iodopiperazine
CID 167297549
1-heptylazetidine
CID 134402356

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide?
The IUPAC name of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide (CID 3065014) is 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide.
What is the SMILES notation for 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide?
The canonical SMILES for 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide is C[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-].
What is the InChIKey of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide?
The InChIKey is PAHOZSMDIGYFTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H40N4.2HI/c1-21(2)15-11-19(12-16-21)9-7-5-6-8-10-20-13-17-22(3,4)18-14-20;;/h5-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide?
4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide has a molecular weight of 566.35 g/mol, XLogP of -4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide is sourced from PubChem (CID 3065014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).