octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride

C32H64ClN3O4 — CID 18789378

IUPACoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C32H63N3O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3;/h30H,4-29H2,1-3H3,(H,33,36);1H
InChIKeyCVFIUVSSCBYMRP-UHFFFAOYSA-N
MW590.33 g/mol
LogP8.73
Rot. Bonds24

About octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride

octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 18789378) has the molecular formula C32H64ClN3O4 and a molecular weight of 590.33 g/mol. Its IUPAC name is octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
PubChem CID18789378
Molecular FormulaC32H64ClN3O4
Molecular Weight590.33 g/mol
Exact Mass589.46
IUPAC Nameoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C32H63N3O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3;/h30H,4-29H2,1-3H3,(H,33,36);1H
InChIKeyCVFIUVSSCBYMRP-UHFFFAOYSA-N
XLogP8.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.33
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride (CID 18789378) is octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride is CCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C.Cl.
What is the InChIKey of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is CVFIUVSSCBYMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N3O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3;/h30H,4-29H2,1-3H3,(H,33,36);1H.
What are the key properties of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride?
octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 590.33 g/mol, XLogP of 8.73, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 18789378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).