[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium

C12H22NO+ — CID 18557370

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/p+1/t10-,11+,12-/m0/s1
InChIKeyOIXGKKUCOVLVGH-TUAOUCFPSA-O
MW196.31 g/mol
LogP0.80
Rot. Bonds6

About [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium

[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium (PubChem CID 18557370) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
PubChem CID18557370
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/p+1/t10-,11+,12-/m0/s1
InChIKeyOIXGKKUCOVLVGH-TUAOUCFPSA-O
XLogP0.80
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium (CID 18557370) is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium is COCCC[NH2+]C[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium?
The InChIKey is OIXGKKUCOVLVGH-TUAOUCFPSA-O. The full InChI is InChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/p+1/t10-,11+,12-/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium?
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium has a molecular weight of 196.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 18557370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).