octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate

C32H62N2O3 — CID 18789411

IUPACoctadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCC(=O)CCCN(C)C
InChIInChI=1S/C32H62N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-37-32(36)34-28-20-19-23-30(34)25-26-31(35)24-22-27-33(2)3/h30H,4-29H2,1-3H3
InChIKeyVNZFAGWFVDWWFU-UHFFFAOYSA-N
MW522.86 g/mol
LogP8.93
Rot. Bonds24

About octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate

octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate (PubChem CID 18789411) has the molecular formula C32H62N2O3 and a molecular weight of 522.86 g/mol. Its IUPAC name is octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate
PubChem CID18789411
Molecular FormulaC32H62N2O3
Molecular Weight522.86 g/mol
Exact Mass522.48
IUPAC Nameoctadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCC(=O)CCCN(C)C
InChIInChI=1S/C32H62N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-37-32(36)34-28-20-19-23-30(34)25-26-31(35)24-22-27-33(2)3/h30H,4-29H2,1-3H3
InChIKeyVNZFAGWFVDWWFU-UHFFFAOYSA-N
XLogP8.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate?
The IUPAC name of octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate (CID 18789411) is octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate.
What is the SMILES notation for octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate?
The canonical SMILES for octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCC(=O)CCCN(C)C.
What is the InChIKey of octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate?
The InChIKey is VNZFAGWFVDWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-37-32(36)34-28-20-19-23-30(34)25-26-31(35)24-22-27-33(2)3/h30H,4-29H2,1-3H3.
What are the key properties of octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate?
octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate has a molecular weight of 522.86 g/mol, XLogP of 8.93, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate is sourced from PubChem (CID 18789411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).