[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium

C11H22NO+ — CID 58861546

IUPAC[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium
SMILESCC1(C)[C@@H]2C[C@H](CCO)[C@@H]([NH3+])[C@H]1C2
InChIInChI=1S/C11H21NO/c1-11(2)8-5-7(3-4-13)10(12)9(11)6-8/h7-10,13H,3-6,12H2,1-2H3/p+1/t7-,8+,9+,10+/m0/s1
InChIKeyPDPVGSJZVCWIKP-SGIHWFKDSA-O
MW184.30 g/mol
LogP0.66
Rot. Bonds2

About [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium

[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium (PubChem CID 58861546) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium.

Molecular Properties

Compound Name[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium
PubChem CID58861546
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium
SMILESCC1(C)[C@@H]2C[C@H](CCO)[C@@H]([NH3+])[C@H]1C2
InChIInChI=1S/C11H21NO/c1-11(2)8-5-7(3-4-13)10(12)9(11)6-8/h7-10,13H,3-6,12H2,1-2H3/p+1/t7-,8+,9+,10+/m0/s1
InChIKeyPDPVGSJZVCWIKP-SGIHWFKDSA-O
XLogP0.66
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium?
The IUPAC name of [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium (CID 58861546) is [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium.
What is the SMILES notation for [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium?
The canonical SMILES for [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium is CC1(C)[C@@H]2C[C@H](CCO)[C@@H]([NH3+])[C@H]1C2.
What is the InChIKey of [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium?
The InChIKey is PDPVGSJZVCWIKP-SGIHWFKDSA-O. The full InChI is InChI=1S/C11H21NO/c1-11(2)8-5-7(3-4-13)10(12)9(11)6-8/h7-10,13H,3-6,12H2,1-2H3/p+1/t7-,8+,9+,10+/m0/s1.
What are the key properties of [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium?
[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium has a molecular weight of 184.30 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium is sourced from PubChem (CID 58861546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).