(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol

C25H51NO — CID 162650173

IUPAC(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1CCCN(C)C1
InChIInChI=1S/C25H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)22-24-19-18-21-26(2)23-24/h24-25,27H,3-23H2,1-2H3/t24-,25-/m0/s1
InChIKeyZPOGAOKQWQJVEF-DQEYMECFSA-N
MW381.69 g/mol
LogP7.34
Rot. Bonds18

About (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol

(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol (PubChem CID 162650173) has the molecular formula C25H51NO and a molecular weight of 381.69 g/mol. Its IUPAC name is (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol
PubChem CID162650173
Molecular FormulaC25H51NO
Molecular Weight381.69 g/mol
Exact Mass381.40
IUPAC Name(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1CCCN(C)C1
InChIInChI=1S/C25H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)22-24-19-18-21-26(2)23-24/h24-25,27H,3-23H2,1-2H3/t24-,25-/m0/s1
InChIKeyZPOGAOKQWQJVEF-DQEYMECFSA-N
XLogP7.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol?
The IUPAC name of (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol (CID 162650173) is (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol?
The canonical SMILES for (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol is CCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1CCCN(C)C1.
What is the InChIKey of (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol?
The InChIKey is ZPOGAOKQWQJVEF-DQEYMECFSA-N. The full InChI is InChI=1S/C25H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)22-24-19-18-21-26(2)23-24/h24-25,27H,3-23H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol?
(2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol has a molecular weight of 381.69 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-1-methylpiperidin-3-yl]nonadecan-2-ol is sourced from PubChem (CID 162650173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).