(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine

C47H87NO2 — CID 71292979

IUPAC(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C47H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-49-44-46-42-48(3)43-47(46)45-50-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3/t46-,47-/m0/s1
InChIKeyRECILYIJTXFXGE-MVRBIKRMSA-N
MW698.22 g/mol
LogP14.38
Rot. Bonds38

About (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine

(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine (PubChem CID 71292979) has the molecular formula C47H87NO2 and a molecular weight of 698.22 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine
PubChem CID71292979
Molecular FormulaC47H87NO2
Molecular Weight698.22 g/mol
Exact Mass697.67
IUPAC Name(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C47H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-49-44-46-42-48(3)43-47(46)45-50-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3/t46-,47-/m0/s1
InChIKeyRECILYIJTXFXGE-MVRBIKRMSA-N
XLogP14.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.22
LogP ≤ 514.38
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine?
The IUPAC name of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine (CID 71292979) is (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine?
The canonical SMILES for (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine is CCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine?
The InChIKey is RECILYIJTXFXGE-MVRBIKRMSA-N. The full InChI is InChI=1S/C47H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-49-44-46-42-48(3)43-47(46)45-50-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3/t46-,47-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine?
(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine has a molecular weight of 698.22 g/mol, XLogP of 14.38, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)-1-methylpyrrolidine is sourced from PubChem (CID 71292979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).