1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium

C31H68N3+3 — CID 157142026

IUPAC1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCCCC1.CCCC[N+]1(C)CCCCC1.CCC[N+]1(C)CCCCC1
InChIInChI=1S/C12H26N.C10H22N.C9H20N/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;1-3-4-8-11(2)9-6-5-7-10-11;1-3-7-10(2)8-5-4-6-9-10/h3-12H2,1-2H3;3-10H2,1-2H3;3-9H2,1-2H3/q3*+1
InChIKeyAKHIMRUQTQHSDF-UHFFFAOYSA-N
MW482.91 g/mol
LogP7.64
Rot. Bonds10

About 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium

1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium (PubChem CID 157142026) has the molecular formula C31H68N3+3 and a molecular weight of 482.91 g/mol. Its IUPAC name is 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium
PubChem CID157142026
Molecular FormulaC31H68N3+3
Molecular Weight482.91 g/mol
Exact Mass482.54
IUPAC Name1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCCCC1.CCCC[N+]1(C)CCCCC1.CCC[N+]1(C)CCCCC1
InChIInChI=1S/C12H26N.C10H22N.C9H20N/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;1-3-4-8-11(2)9-6-5-7-10-11;1-3-7-10(2)8-5-4-6-9-10/h3-12H2,1-2H3;3-10H2,1-2H3;3-9H2,1-2H3/q3*+1
InChIKeyAKHIMRUQTQHSDF-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium?
The IUPAC name of 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium (CID 157142026) is 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium.
What is the SMILES notation for 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium?
The canonical SMILES for 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium is CCCCCC[N+]1(C)CCCCC1.CCCC[N+]1(C)CCCCC1.CCC[N+]1(C)CCCCC1.
What is the InChIKey of 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium?
The InChIKey is AKHIMRUQTQHSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N.C10H22N.C9H20N/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;1-3-4-8-11(2)9-6-5-7-10-11;1-3-7-10(2)8-5-4-6-9-10/h3-12H2,1-2H3;3-10H2,1-2H3;3-9H2,1-2H3/q3*+1.
What are the key properties of 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium?
1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium has a molecular weight of 482.91 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpiperidin-1-ium;1-hexyl-1-methylpiperidin-1-ium;1-methyl-1-propylpiperidin-1-ium is sourced from PubChem (CID 157142026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).