1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine

C44H81NO2 — CID 46218767

IUPAC1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CN(C)C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-43-39-42(41-45(3)4)40-44(43)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42?,43-,44+
InChIKeyJEMYGNSJFYJCOP-UJXMBFPYSA-N
MW656.14 g/mol
LogP13.36
Rot. Bonds34

About 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine

1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine (PubChem CID 46218767) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine
PubChem CID46218767
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CN(C)C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-43-39-42(41-45(3)4)40-44(43)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42?,43-,44+
InChIKeyJEMYGNSJFYJCOP-UJXMBFPYSA-N
XLogP13.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.36
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'}

Analyze 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine (CID 46218767) is 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CN(C)C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine?
The InChIKey is JEMYGNSJFYJCOP-UJXMBFPYSA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-43-39-42(41-45(3)4)40-44(43)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42?,43-,44+.
What are the key properties of 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine?
1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine has a molecular weight of 656.14 g/mol, XLogP of 13.36, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 46218767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).