4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium

C10H26N3O+3 — CID 7138431

IUPAC4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium
SMILES[NH3+]CCCC[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2/p+3
InChIKeyTUKFFSGMQJSJQQ-UHFFFAOYSA-Q
MW204.34 g/mol
LogP-4.22
Rot. Bonds6

About 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium

4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium (PubChem CID 7138431) has the molecular formula C10H26N3O+3 and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium
PubChem CID7138431
Molecular FormulaC10H26N3O+3
Molecular Weight204.34 g/mol
Exact Mass204.21
IUPAC Name4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium
SMILES[NH3+]CCCC[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2/p+3
InChIKeyTUKFFSGMQJSJQQ-UHFFFAOYSA-Q
XLogP-4.22
TPSA56.75 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 5-4.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium (CID 7138431) is 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium is [NH3+]CCCC[NH+]1CC[NH+](CCO)CC1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium?
The InChIKey is TUKFFSGMQJSJQQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2/p+3.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium?
4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium has a molecular weight of 204.34 g/mol, XLogP of -4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]butylazanium is sourced from PubChem (CID 7138431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).