(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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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).