6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile

C27H46N2O3 — CID 167021955

IUPAC6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COc1ccc(C#N)cn1
InChIInChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-23-26(30)24-32-27-19-18-25(21-28)22-29-27/h18-19,22,26,30H,2-17,20,23-24H2,1H3
InChIKeyAHCNDTXCJWXCRN-UHFFFAOYSA-N
MW446.68 g/mol
LogP6.97
Rot. Bonds22

About 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile

6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile (PubChem CID 167021955) has the molecular formula C27H46N2O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
PubChem CID167021955
Molecular FormulaC27H46N2O3
Molecular Weight446.68 g/mol
Exact Mass446.35
IUPAC Name6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COc1ccc(C#N)cn1
InChIInChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-23-26(30)24-32-27-19-18-25(21-28)22-29-27/h18-19,22,26,30H,2-17,20,23-24H2,1H3
InChIKeyAHCNDTXCJWXCRN-UHFFFAOYSA-N
XLogP6.97
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
CID 71323407
6-octan-2-yloxypyridine-3-carbonitrile
CID 43128061
6-[5-(4-cyanophenoxy)pentoxy]pyridine-3-carbonitrile
CID 150538263
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
6-(2-ethoxyethoxy)pyridine-3-carbonitrile
CID 22939609
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
6-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbonitrile
CID 103177589
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
4-decoxy-3-hydroxybutanenitrile
CID 71328486
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile (CID 167021955) is 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile is CCCCCCCCCCCCCCCCCCOCC(O)COc1ccc(C#N)cn1.
What is the InChIKey of 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile?
The InChIKey is AHCNDTXCJWXCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-23-26(30)24-32-27-19-18-25(21-28)22-29-27/h18-19,22,26,30H,2-17,20,23-24H2,1H3.
What are the key properties of 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile?
6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile has a molecular weight of 446.68 g/mol, XLogP of 6.97, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 167021955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).