1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium

C42H92N4+4 — CID 162115270

IUPAC1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CC(C)CC(C)C1.CCC[N+]1(C)CC(C)CCC1C.CCC[N+]1(C)CCC(C)C(C)C1.CCC[N+]1(C)CCCCC1
InChIInChI=1S/3C11H24N.C9H20N/c1-5-8-12(4)9-10(2)6-7-11(12)3;1-5-7-12(4)8-6-10(2)11(3)9-12;1-5-6-12(4)8-10(2)7-11(3)9-12;1-3-7-10(2)8-5-4-6-9-10/h3*10-11H,5-9H2,1-4H3;3-9H2,1-2H3/q4*+1
InChIKeyZGRKUPZSKORTEN-UHFFFAOYSA-N
MW653.23 g/mol
LogP9.73
Rot. Bonds8

About 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium

1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium (PubChem CID 162115270) has the molecular formula C42H92N4+4 and a molecular weight of 653.23 g/mol. Its IUPAC name is 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium
PubChem CID162115270
Molecular FormulaC42H92N4+4
Molecular Weight653.23 g/mol
Exact Mass652.73
IUPAC Name1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CC(C)CC(C)C1.CCC[N+]1(C)CC(C)CCC1C.CCC[N+]1(C)CCC(C)C(C)C1.CCC[N+]1(C)CCCCC1
InChIInChI=1S/3C11H24N.C9H20N/c1-5-8-12(4)9-10(2)6-7-11(12)3;1-5-7-12(4)8-6-10(2)11(3)9-12;1-5-6-12(4)8-10(2)7-11(3)9-12;1-3-7-10(2)8-5-4-6-9-10/h3*10-11H,5-9H2,1-4H3;3-9H2,1-2H3/q4*+1
InChIKeyZGRKUPZSKORTEN-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.23
LogP ≤ 59.73
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-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium?
The IUPAC name of 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium (CID 162115270) is 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium.
What is the SMILES notation for 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium?
The canonical SMILES for 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium is CCC[N+]1(C)CC(C)CC(C)C1.CCC[N+]1(C)CC(C)CCC1C.CCC[N+]1(C)CCC(C)C(C)C1.CCC[N+]1(C)CCCCC1.
What is the InChIKey of 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium?
The InChIKey is ZGRKUPZSKORTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H24N.C9H20N/c1-5-8-12(4)9-10(2)6-7-11(12)3;1-5-7-12(4)8-6-10(2)11(3)9-12;1-5-6-12(4)8-10(2)7-11(3)9-12;1-3-7-10(2)8-5-4-6-9-10/h3*10-11H,5-9H2,1-4H3;3-9H2,1-2H3/q4*+1.
What are the key properties of 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium?
1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium has a molecular weight of 653.23 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium is sourced from PubChem (CID 162115270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).