1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

C22H46N2O+2 — CID 118941095

IUPAC1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESCCCC[N+]1(CCOCC[N+]2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C22H46N2O/c1-3-5-13-23(15-9-7-10-16-23)19-21-25-22-20-24(14-6-4-2)17-11-8-12-18-24/h3-22H2,1-2H3/q+2
InChIKeySHEYCZSHPVOOCR-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.60
Rot. Bonds12

About 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (PubChem CID 118941095) has the molecular formula C22H46N2O+2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
PubChem CID118941095
Molecular FormulaC22H46N2O+2
Molecular Weight354.62 g/mol
Exact Mass354.36
IUPAC Name1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESCCCC[N+]1(CCOCC[N+]2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C22H46N2O/c1-3-5-13-23(15-9-7-10-16-23)19-21-25-22-20-24(14-6-4-2)17-11-8-12-18-24/h3-22H2,1-2H3/q+2
InChIKeySHEYCZSHPVOOCR-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (CID 118941095) is 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is CCCC[N+]1(CCOCC[N+]2(CCCC)CCCCC2)CCCCC1.
What is the InChIKey of 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is SHEYCZSHPVOOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O/c1-3-5-13-23(15-9-7-10-16-23)19-21-25-22-20-24(14-6-4-2)17-11-8-12-18-24/h3-22H2,1-2H3/q+2.
What are the key properties of 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 354.62 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-[2-(1-butylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 118941095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).