3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol

C11H26N2O+2 — CID 3124735

IUPAC3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol
SMILESCC(CCO)[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C11H26N2O/c1-11(5-10-14)13(4)8-6-12(2,3)7-9-13/h11,14H,5-10H2,1-4H3/q+2
InChIKeyRXQJUVZQCIHWEF-UHFFFAOYSA-N
MW202.34 g/mol
LogP0.29
Rot. Bonds3

About 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol

3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol (PubChem CID 3124735) has the molecular formula C11H26N2O+2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol.

Molecular Properties

Compound Name3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol
PubChem CID3124735
Molecular FormulaC11H26N2O+2
Molecular Weight202.34 g/mol
Exact Mass202.20
IUPAC Name3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol
SMILESCC(CCO)[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C11H26N2O/c1-11(5-10-14)13(4)8-6-12(2,3)7-9-13/h11,14H,5-10H2,1-4H3/q+2
InChIKeyRXQJUVZQCIHWEF-UHFFFAOYSA-N
XLogP0.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethylpiperazine-1,4-diethanol
CID 73433
3-(4-Methyl-1-piperazine)propan-1-ol
CID 79208
1,4-Piperazinedipropanol
CID 261286
3-((2-(Dimethylamino)ethyl)(methyl)amino)propan-1-ol
CID 547315
4-(4-Methylpiperazin-1-yl)butan-1-ol
CID 2759304
2-(4-Isopropylpiperazin-1-yl)ethanol
CID 4739630
4-(4-Ethylpiperazin-1-yl)butan-1-ol
CID 22218523
2-[4-[1-(Hydroxymethyl)propyl]piperazin-1-yl]butan-1-ol
CID 469987
2-[4-(2,2-Dimethylpropyl)-1-methyl-2-piperazinyl]ethanol
CID 45190989
2-(1-Cyclopentyl-4-methyl-2-piperazinyl)ethanol
CID 45199748
2-(4-Isobutyl-1-methyl-2-piperazinyl)ethanol
CID 45931901
2-[1-(Cyclopropylmethyl)-4-(2,2-dimethylpropyl)-2-piperazinyl]ethanol
CID 45933024

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol?
The IUPAC name of 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol (CID 3124735) is 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol.
What is the SMILES notation for 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol?
The canonical SMILES for 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol is CC(CCO)[N+]1(C)CC[N+](C)(C)CC1.
What is the InChIKey of 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol?
The InChIKey is RXQJUVZQCIHWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O/c1-11(5-10-14)13(4)8-6-12(2,3)7-9-13/h11,14H,5-10H2,1-4H3/q+2.
What are the key properties of 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol?
3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butan-1-ol is sourced from PubChem (CID 3124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).