(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol

C18H24NO+ — CID 102250308

IUPAC(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol
SMILESCC(C)(C)c1cc[n+]([C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C18H24NO/c1-18(2,3)16-11-13-19(14-12-16)17(20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17,20H,9-10H2,1-3H3/q+1/t17-/m1/s1
InChIKeyWRNVFRFDKHRELF-QGZVFWFLSA-N
MW270.40 g/mol
LogP3.40
Rot. Bonds4

About (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol

(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol (PubChem CID 102250308) has the molecular formula C18H24NO+ and a molecular weight of 270.40 g/mol. Its IUPAC name is (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol
PubChem CID102250308
Molecular FormulaC18H24NO+
Molecular Weight270.40 g/mol
Exact Mass270.19
IUPAC Name(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol
SMILESCC(C)(C)c1cc[n+]([C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C18H24NO/c1-18(2,3)16-11-13-19(14-12-16)17(20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17,20H,9-10H2,1-3H3/q+1/t17-/m1/s1
InChIKeyWRNVFRFDKHRELF-QGZVFWFLSA-N
XLogP3.40
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
4-(4-tert-butylphenyl)-1-phenylbutan-1-ol
CID 64513068
1-(4-tert-butylphenyl)-4-phenylbutan-2-amine
CID 63417179
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
2-methyl-4-phenylbutane-1,1-diol
CID 20647936

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol?
The IUPAC name of (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol (CID 102250308) is (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol?
The canonical SMILES for (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol is CC(C)(C)c1cc[n+]([C@H](O)CCc2ccccc2)cc1.
What is the InChIKey of (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol?
The InChIKey is WRNVFRFDKHRELF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24NO/c1-18(2,3)16-11-13-19(14-12-16)17(20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17,20H,9-10H2,1-3H3/q+1/t17-/m1/s1.
What are the key properties of (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol?
(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol has a molecular weight of 270.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 102250308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).