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

C20H42N2+2 — CID 67972814

IUPAC1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
SMILESCCCC[N+]1(CC[N+]2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2/c1-3-5-13-21(15-9-7-10-16-21)19-20-22(14-6-4-2)17-11-8-12-18-22/h3-20H2,1-2H3/q+2
InChIKeyNITGUCKTQSHHDB-UHFFFAOYSA-N
MW310.57 g/mol
LogP4.59
Rot. Bonds9

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

1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium (PubChem CID 67972814) has the molecular formula C20H42N2+2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
PubChem CID67972814
Molecular FormulaC20H42N2+2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
SMILESCCCC[N+]1(CC[N+]2(CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2/c1-3-5-13-21(15-9-7-10-16-21)19-20-22(14-6-4-2)17-11-8-12-18-22/h3-20H2,1-2H3/q+2
InChIKeyNITGUCKTQSHHDB-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium?
The IUPAC name of 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium (CID 67972814) is 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium.
What is the SMILES notation for 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium?
The canonical SMILES for 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium is CCCC[N+]1(CC[N+]2(CCCC)CCCCC2)CCCCC1.
What is the InChIKey of 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium?
The InChIKey is NITGUCKTQSHHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-3-5-13-21(15-9-7-10-16-21)19-20-22(14-6-4-2)17-11-8-12-18-22/h3-20H2,1-2H3/q+2.
What are the key properties of 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium?
1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium has a molecular weight of 310.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-(1-butylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium is sourced from PubChem (CID 67972814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).