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

C41H79NO2 — CID 123370037

IUPAC1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCOC1CN(C)CC1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3
InChIKeyKXDYXBWRWXSELQ-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.78
Rot. Bonds34

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

1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine (PubChem CID 123370037) has the molecular formula C41H79NO2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine.

Molecular Properties

Compound Name1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
PubChem CID123370037
Molecular FormulaC41H79NO2
Molecular Weight618.09 g/mol
Exact Mass617.61
IUPAC Name1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCOC1CN(C)CC1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3
InChIKeyKXDYXBWRWXSELQ-UHFFFAOYSA-N
XLogP12.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.78
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

(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
(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
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The IUPAC name of 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine (CID 123370037) is 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine.
What is the SMILES notation for 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The canonical SMILES for 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine is CCCCCCCCC=CCCCCCCCCOC1CN(C)CC1OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
The InChIKey is KXDYXBWRWXSELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3.
What are the key properties of 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine?
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine has a molecular weight of 618.09 g/mol, XLogP of 12.78, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine is sourced from PubChem (CID 123370037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).