[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C17H32N2+2 — CID 11904812

IUPAC[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)CC2=CC[C@@H]3C[C@H]2C3(C)C)CC1
InChIInChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m1/s1
InChIKeyRAHXEMCAPWJHLY-GDBMZVCRSA-P
MW264.46 g/mol
LogP0.17
Rot. Bonds3

About [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 11904812) has the molecular formula C17H32N2+2 and a molecular weight of 264.46 g/mol. Its IUPAC name is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID11904812
Molecular FormulaC17H32N2+2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)CC2=CC[C@@H]3C[C@H]2C3(C)C)CC1
InChIInChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m1/s1
InChIKeyRAHXEMCAPWJHLY-GDBMZVCRSA-P
XLogP0.17
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 11904812) is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)CC2=CC[C@@H]3C[C@H]2C3(C)C)CC1.
What is the InChIKey of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is RAHXEMCAPWJHLY-GDBMZVCRSA-P. The full InChI is InChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m1/s1.
What are the key properties of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 264.46 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 11904812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).