(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C23H33N4O+ — CID 57340863

IUPAC(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2
InChIInChI=1S/C23H33N4O/c1-27(2)20-11-12-21(27)14-19(13-20)26-15-18(24-25-26)16-28-23-10-6-5-9-22(23)17-7-3-4-8-17/h5-6,9-10,15,17,19-21H,3-4,7-8,11-14,16H2,1-2H3/q+1/t19?,20-,21+
InChIKeyDRNDBVNYXSIPQB-SEJPIABJSA-N
MW381.54 g/mol
LogP4.46
Rot. Bonds5

About (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 57340863) has the molecular formula C23H33N4O+ and a molecular weight of 381.54 g/mol. Its IUPAC name is (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID57340863
Molecular FormulaC23H33N4O+
Molecular Weight381.54 g/mol
Exact Mass381.26
IUPAC Name(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2
InChIInChI=1S/C23H33N4O/c1-27(2)20-11-12-21(27)14-19(13-20)26-15-18(24-25-26)16-28-23-10-6-5-9-22(23)17-7-3-4-8-17/h5-6,9-10,15,17,19-21H,3-4,7-8,11-14,16H2,1-2H3/q+1/t19?,20-,21+
InChIKeyDRNDBVNYXSIPQB-SEJPIABJSA-N
XLogP4.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 57340863) is (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2.
What is the InChIKey of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is DRNDBVNYXSIPQB-SEJPIABJSA-N. The full InChI is InChI=1S/C23H33N4O/c1-27(2)20-11-12-21(27)14-19(13-20)26-15-18(24-25-26)16-28-23-10-6-5-9-22(23)17-7-3-4-8-17/h5-6,9-10,15,17,19-21H,3-4,7-8,11-14,16H2,1-2H3/q+1/t19?,20-,21+.
What are the key properties of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 381.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 57340863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).