(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol

C27H53NO — CID 162648428

IUPAC(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1C=CCCN1C
InChIInChI=1S/C27H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(29)25-26-22-20-21-24-28(26)2/h20,22,26-27,29H,3-19,21,23-25H2,1-2H3/t26-,27-/m0/s1
InChIKeySCBQIPUXCVHFOF-SVBPBHIXSA-N
MW407.73 g/mol
LogP8.04
Rot. Bonds20

About (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol

(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol (PubChem CID 162648428) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
PubChem CID162648428
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1C=CCCN1C
InChIInChI=1S/C27H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(29)25-26-22-20-21-24-28(26)2/h20,22,26-27,29H,3-19,21,23-25H2,1-2H3/t26-,27-/m0/s1
InChIKeySCBQIPUXCVHFOF-SVBPBHIXSA-N
XLogP8.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S,3Z)-2-(diethylamino)-3-tetradecylidenecyclohexan-1-ol
CID 44446335
(Z,2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162644673
SK3 Channel-IN-1
CID 162663884
(Z,2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162672857
(2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 10682466
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadecan-2-ol
CID 162645797
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162677238
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 162998608
2,6-Pyridinediethanol, alpha,alpha'-diethyl-1,2,3,6-tetrahydro-1-methyl-
CID 566033
1-[6-(2-methoxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol
CID 163087434
2,6-Pyridinediethanol, alpha2-ethyl-1,2,3,6-tetrahydro-alpha',1-dimethyl-
CID 566034
1-[6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 85231280

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol?
The IUPAC name of (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol (CID 162648428) is (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol.
What is the SMILES notation for (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol?
The canonical SMILES for (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol is CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1C=CCCN1C.
What is the InChIKey of (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol?
The InChIKey is SCBQIPUXCVHFOF-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(29)25-26-22-20-21-24-28(26)2/h20,22,26-27,29H,3-19,21,23-25H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol?
(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol has a molecular weight of 407.73 g/mol, XLogP of 8.04, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol is sourced from PubChem (CID 162648428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).