(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium

C19H32FN2+ — CID 163679047

IUPAC(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium
SMILESCCC1=C(F)CCC1(CC)[NH2+]CC12C=CCC(CN(C)C1)C2
InChIInChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3/p+1
InChIKeyJJGGSFICDGMJKI-UHFFFAOYSA-O
MW307.48 g/mol
LogP3.02
Rot. Bonds5

About (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium

(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium (PubChem CID 163679047) has the molecular formula C19H32FN2+ and a molecular weight of 307.48 g/mol. Its IUPAC name is (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium.

Molecular Properties

Compound Name(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium
PubChem CID163679047
Molecular FormulaC19H32FN2+
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium
SMILESCCC1=C(F)CCC1(CC)[NH2+]CC12C=CCC(CN(C)C1)C2
InChIInChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3/p+1
InChIKeyJJGGSFICDGMJKI-UHFFFAOYSA-O
XLogP3.02
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium?
The IUPAC name of (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium (CID 163679047) is (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium.
What is the SMILES notation for (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium?
The canonical SMILES for (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium is CCC1=C(F)CCC1(CC)[NH2+]CC12C=CCC(CN(C)C1)C2.
What is the InChIKey of (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium?
The InChIKey is JJGGSFICDGMJKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3/p+1.
What are the key properties of (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium?
(1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium has a molecular weight of 307.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diethyl-3-fluorocyclopent-2-en-1-yl)-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]azanium is sourced from PubChem (CID 163679047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).