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

C18H40N4+2 — CID 3065015

IUPAC4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium
SMILESC[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C18H40N4/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/q+2
InChIKeyBOODVADEODPKJS-UHFFFAOYSA-N
MW312.55 g/mol
LogP1.33
Rot. Bonds7

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

4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium (PubChem CID 3065015) has the molecular formula C18H40N4+2 and a molecular weight of 312.55 g/mol. Its IUPAC name is 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium
PubChem CID3065015
Molecular FormulaC18H40N4+2
Molecular Weight312.55 g/mol
Exact Mass312.32
IUPAC Name4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium
SMILESC[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C18H40N4/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/q+2
InChIKeyBOODVADEODPKJS-UHFFFAOYSA-N
XLogP1.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium?
The IUPAC name of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium (CID 3065015) is 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium.
What is the SMILES notation for 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium?
The canonical SMILES for 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium is C[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1.
What is the InChIKey of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium?
The InChIKey is BOODVADEODPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4/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/q+2.
What are the key properties of 4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium?
4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium has a molecular weight of 312.55 g/mol, XLogP of 1.33, 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 is sourced from PubChem (CID 3065015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).