(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide

C10H20BrN — CID 69264517

IUPAC(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide
SMILESCCC[N@@+]1(C)CC2CCC1C2.[Br-]
InChIInChI=1S/C10H20N.BrH/c1-3-6-11(2)8-9-4-5-10(11)7-9;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1/t9?,10?,11-;/m0./s1
InChIKeyFVRZNQFPWPRZBY-ODAKKJAFSA-M
MW234.18 g/mol
LogP-0.97
Rot. Bonds2

About (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide

(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide (PubChem CID 69264517) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide.

Molecular Properties

Compound Name(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide
PubChem CID69264517
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC Name(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide
SMILESCCC[N@@+]1(C)CC2CCC1C2.[Br-]
InChIInChI=1S/C10H20N.BrH/c1-3-6-11(2)8-9-4-5-10(11)7-9;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1/t9?,10?,11-;/m0./s1
InChIKeyFVRZNQFPWPRZBY-ODAKKJAFSA-M
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 5-0.97
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 (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide?
The IUPAC name of (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide (CID 69264517) is (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide.
What is the SMILES notation for (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide?
The canonical SMILES for (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide is CCC[N@@+]1(C)CC2CCC1C2.[Br-].
What is the InChIKey of (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide?
The InChIKey is FVRZNQFPWPRZBY-ODAKKJAFSA-M. The full InChI is InChI=1S/C10H20N.BrH/c1-3-6-11(2)8-9-4-5-10(11)7-9;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1/t9?,10?,11-;/m0./s1.
What are the key properties of (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide?
(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide has a molecular weight of 234.18 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide is sourced from PubChem (CID 69264517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).