1-benzyl-1-methylpiperidin-1-ium perchlorate

C13H20ClNO4 — CID 71388575

IUPAC1-benzyl-1-methylpiperidin-1-ium perchlorate
SMILESC[N+]1(Cc2ccccc2)CCCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H20N.ClHO4/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;2-1(3,4)5/h2,4-5,8-9H,3,6-7,10-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGOPWKSSHFMSOIW-UHFFFAOYSA-M
MW289.76 g/mol
LogP-1.94
Rot. Bonds2

About 1-benzyl-1-methylpiperidin-1-ium perchlorate

1-benzyl-1-methylpiperidin-1-ium perchlorate (PubChem CID 71388575) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-benzyl-1-methylpiperidin-1-ium perchlorate.

Molecular Properties

Compound Name1-benzyl-1-methylpiperidin-1-ium perchlorate
PubChem CID71388575
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name1-benzyl-1-methylpiperidin-1-ium perchlorate
SMILESC[N+]1(Cc2ccccc2)CCCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H20N.ClHO4/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;2-1(3,4)5/h2,4-5,8-9H,3,6-7,10-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGOPWKSSHFMSOIW-UHFFFAOYSA-M
XLogP-1.94
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-1-methylpiperidin-1-ium perchlorate?
The IUPAC name of 1-benzyl-1-methylpiperidin-1-ium perchlorate (CID 71388575) is 1-benzyl-1-methylpiperidin-1-ium perchlorate.
What is the SMILES notation for 1-benzyl-1-methylpiperidin-1-ium perchlorate?
The canonical SMILES for 1-benzyl-1-methylpiperidin-1-ium perchlorate is C[N+]1(Cc2ccccc2)CCCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-benzyl-1-methylpiperidin-1-ium perchlorate?
The InChIKey is GOPWKSSHFMSOIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N.ClHO4/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;2-1(3,4)5/h2,4-5,8-9H,3,6-7,10-12H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-benzyl-1-methylpiperidin-1-ium perchlorate?
1-benzyl-1-methylpiperidin-1-ium perchlorate has a molecular weight of 289.76 g/mol, XLogP of -1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methylpiperidin-1-ium perchlorate is sourced from PubChem (CID 71388575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).