8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide

C11H22BrNO — CID 6453562

IUPAC8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
SMILESCC(C)[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C11H22NO.BrH/c1-8(2)12(3)9-4-5-10(12)7-11(13)6-9;/h8-11,13H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyYKNOMJKDKYEKDF-UHFFFAOYSA-M
MW264.21 g/mol
LogP-1.47
Rot. Bonds1

About 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide

8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide (PubChem CID 6453562) has the molecular formula C11H22BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide.

Molecular Properties

Compound Name8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
PubChem CID6453562
Molecular FormulaC11H22BrNO
Molecular Weight264.21 g/mol
Exact Mass263.09
IUPAC Name8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
SMILESCC(C)[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C11H22NO.BrH/c1-8(2)12(3)9-4-5-10(12)7-11(13)6-9;/h8-11,13H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyYKNOMJKDKYEKDF-UHFFFAOYSA-M
XLogP-1.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The IUPAC name of 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide (CID 6453562) is 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide.
What is the SMILES notation for 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The canonical SMILES for 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide is CC(C)[N+]1(C)C2CCC1CC(O)C2.[Br-].
What is the InChIKey of 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The InChIKey is YKNOMJKDKYEKDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.BrH/c1-8(2)12(3)9-4-5-10(12)7-11(13)6-9;/h8-11,13H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide has a molecular weight of 264.21 g/mol, XLogP of -1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol bromide is sourced from PubChem (CID 6453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).