1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol

C28H44N2O2S — CID 69001167

IUPAC1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol
SMILESCC(C)(C)CCC(O)CC(SC(CC(O)CCC(C)(C)C)c1ccccn1)c1ccccn1
InChIInChI=1S/C28H44N2O2S/c1-27(2,3)15-13-21(31)19-25(23-11-7-9-17-29-23)33-26(24-12-8-10-18-30-24)20-22(32)14-16-28(4,5)6/h7-12,17-18,21-22,25-26,31-32H,13-16,19-20H2,1-6H3
InChIKeyCWLKNUZXNGISJY-UHFFFAOYSA-N
MW472.74 g/mol
LogP7.15
Rot. Bonds12

About 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol

1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol (PubChem CID 69001167) has the molecular formula C28H44N2O2S and a molecular weight of 472.74 g/mol. Its IUPAC name is 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol.

Molecular Properties

Compound Name1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol
PubChem CID69001167
Molecular FormulaC28H44N2O2S
Molecular Weight472.74 g/mol
Exact Mass472.31
IUPAC Name1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol
SMILESCC(C)(C)CCC(O)CC(SC(CC(O)CCC(C)(C)C)c1ccccn1)c1ccccn1
InChIInChI=1S/C28H44N2O2S/c1-27(2,3)15-13-21(31)19-25(23-11-7-9-17-29-23)33-26(24-12-8-10-18-30-24)20-22(32)14-16-28(4,5)6/h7-12,17-18,21-22,25-26,31-32H,13-16,19-20H2,1-6H3
InChIKeyCWLKNUZXNGISJY-UHFFFAOYSA-N
XLogP7.15
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4,4-dimethyl-1-pyridin-2-ylpentan-1-amine
CID 62602048
CID 172780589
CID 172780589
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448
3,3-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]butan-1-amine
CID 81399957
5-methyl-1-pyridin-2-ylhexan-1-ol
CID 83158842
3-amino-3-methyl-1-pyridin-2-ylbutan-1-ol
CID 82408899
2-(2-methoxy-1-methylsulfanylethyl)pyridine
CID 146229579
2-[1-(disulfanyl)ethyl]pyridine;dihydrochloride
CID 20980722
(1S)-3,3-dimethyl-1-pyridin-2-ylbutan-1-amine
CID 99737676
3-amino-1-pyridin-2-ylbutan-1-ol
CID 151032283
5,5-dimethyl-2-pyridin-2-ylhexan-3-amine
CID 66448754
2-[(1R)-1-[(1R)-1-pyridin-2-ylethyl]sulfanylethyl]pyridine
CID 15893453

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol?
The IUPAC name of 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol (CID 69001167) is 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol.
What is the SMILES notation for 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol?
The canonical SMILES for 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol is CC(C)(C)CCC(O)CC(SC(CC(O)CCC(C)(C)C)c1ccccn1)c1ccccn1.
What is the InChIKey of 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol?
The InChIKey is CWLKNUZXNGISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2S/c1-27(2,3)15-13-21(31)19-25(23-11-7-9-17-29-23)33-26(24-12-8-10-18-30-24)20-22(32)14-16-28(4,5)6/h7-12,17-18,21-22,25-26,31-32H,13-16,19-20H2,1-6H3.
What are the key properties of 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol?
1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol has a molecular weight of 472.74 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-6,6-dimethyl-1-pyridin-2-ylheptyl)sulfanyl-6,6-dimethyl-1-pyridin-2-ylheptan-3-ol is sourced from PubChem (CID 69001167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).