(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate

C13H23F6N2P — CID 139098576

IUPAC(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate
SMILESC=CCN1C[C@H]2C[C@@H](C1)C[NH+](CC=C)C2.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H22N2.F6P/c1-3-5-14-8-12-7-13(9-14)11-15(10-12)6-4-2;1-7(2,3,4,5)6/h3-4,12-13H,1-2,5-11H2;/q;-1/p+1/t12-,13+;
InChIKeyDRHLWPQVQUVDEH-OEEJBDNKSA-O
MW352.30 g/mol
LogP3.58
Rot. Bonds4

About (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate

(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate (PubChem CID 139098576) has the molecular formula C13H23F6N2P and a molecular weight of 352.30 g/mol. Its IUPAC name is (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate.

Molecular Properties

Compound Name(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate
PubChem CID139098576
Molecular FormulaC13H23F6N2P
Molecular Weight352.30 g/mol
Exact Mass352.15
IUPAC Name(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate
SMILESC=CCN1C[C@H]2C[C@@H](C1)C[NH+](CC=C)C2.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H22N2.F6P/c1-3-5-14-8-12-7-13(9-14)11-15(10-12)6-4-2;1-7(2,3,4,5)6/h3-4,12-13H,1-2,5-11H2;/q;-1/p+1/t12-,13+;
InChIKeyDRHLWPQVQUVDEH-OEEJBDNKSA-O
XLogP3.58
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane
CID 70507723
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CID 72779960
5-(difluoromethyl)-1-prop-2-enylpiperidin-3-ol
CID 126716020
2-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 118017653
4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
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2,4,6-tris(prop-2-enyl)morpholine
CID 118117986
3-prop-2-enyl-1,5,3-dioxazepane
CID 15582181
3-phenyl-1-prop-2-enylazetidine
CID 23632
(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol
CID 67641746
(3aS,6aS)-5-prop-2-enyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole
CID 133143470
[(3S,4S)-4-methyl-1-prop-2-enylpyrrolidin-3-yl]methanol
CID 130610025
1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 69459473

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate?
The IUPAC name of (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate (CID 139098576) is (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate.
What is the SMILES notation for (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate?
The canonical SMILES for (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate is C=CCN1C[C@H]2C[C@@H](C1)C[NH+](CC=C)C2.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate?
The InChIKey is DRHLWPQVQUVDEH-OEEJBDNKSA-O. The full InChI is InChI=1S/C13H22N2.F6P/c1-3-5-14-8-12-7-13(9-14)11-15(10-12)6-4-2;1-7(2,3,4,5)6/h3-4,12-13H,1-2,5-11H2;/q;-1/p+1/t12-,13+;.
What are the key properties of (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate?
(1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate has a molecular weight of 352.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,7-bis(prop-2-enyl)-3-aza-7-azoniabicyclo[3.3.1]nonane hexafluorophosphate is sourced from PubChem (CID 139098576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).