(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine

C47H83NO2 — CID 123349968

IUPAC(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCOC1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C47H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,46-47H,3-16,21-32,36-37,40-44H2,1-2H3/t46-,47?/m1/s1
InChIKeyAIYLLJUHBDVSCT-XBOAOLCQSA-N
MW694.19 g/mol
LogP14.35
Rot. Bonds36

About (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine

(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine (PubChem CID 123349968) has the molecular formula C47H83NO2 and a molecular weight of 694.19 g/mol. Its IUPAC name is (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
PubChem CID123349968
Molecular FormulaC47H83NO2
Molecular Weight694.19 g/mol
Exact Mass693.64
IUPAC Name(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCOC1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C47H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,46-47H,3-16,21-32,36-37,40-44H2,1-2H3/t46-,47?/m1/s1
InChIKeyAIYLLJUHBDVSCT-XBOAOLCQSA-N
XLogP14.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.19
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole
CID 141368204
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The IUPAC name of (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine (CID 123349968) is (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine.
What is the SMILES notation for (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine is CCCCCCCCC=CCCCCCCCCOC1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The InChIKey is AIYLLJUHBDVSCT-XBOAOLCQSA-N. The full InChI is InChI=1S/C47H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,46-47H,3-16,21-32,36-37,40-44H2,1-2H3/t46-,47?/m1/s1.
What are the key properties of (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine has a molecular weight of 694.19 g/mol, XLogP of 14.35, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine is sourced from PubChem (CID 123349968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).