2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane

C15H23N2+ — CID 162295488

IUPAC2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane
SMILESCC1C(c2cccc[n+]2C)C2CCN1C2(C)C
InChIInChI=1S/C15H23N2/c1-11-14(13-7-5-6-9-16(13)4)12-8-10-17(11)15(12,2)3/h5-7,9,11-12,14H,8,10H2,1-4H3/q+1
InChIKeyZDWBDTYJHAWSNX-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.10
Rot. Bonds1

About 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane

2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 162295488) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID162295488
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane
SMILESCC1C(c2cccc[n+]2C)C2CCN1C2(C)C
InChIInChI=1S/C15H23N2/c1-11-14(13-7-5-6-9-16(13)4)12-8-10-17(11)15(12,2)3/h5-7,9,11-12,14H,8,10H2,1-4H3/q+1
InChIKeyZDWBDTYJHAWSNX-UHFFFAOYSA-N
XLogP2.10
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane (CID 162295488) is 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane is CC1C(c2cccc[n+]2C)C2CCN1C2(C)C.
What is the InChIKey of 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is ZDWBDTYJHAWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2/c1-11-14(13-7-5-6-9-16(13)4)12-8-10-17(11)15(12,2)3/h5-7,9,11-12,14H,8,10H2,1-4H3/q+1.
What are the key properties of 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane?
2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 231.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 162295488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).