2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine

C40H75NS2 — CID 137473888

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyGZMKRIMQARSOMK-MAZCIEHSSA-N
MW634.18 g/mol
LogP13.67
Rot. Bonds36

About 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine

2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine (PubChem CID 137473888) has the molecular formula C40H75NS2 and a molecular weight of 634.18 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine
PubChem CID137473888
Molecular FormulaC40H75NS2
Molecular Weight634.18 g/mol
Exact Mass633.53
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyGZMKRIMQARSOMK-MAZCIEHSSA-N
XLogP13.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 513.67
H-Bond Donors ≤ 51
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 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine 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 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine (CID 137473888) is 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine?
The InChIKey is GZMKRIMQARSOMK-MAZCIEHSSA-N. The full InChI is InChI=1S/C40H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine?
2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine has a molecular weight of 634.18 g/mol, XLogP of 13.67, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine is sourced from PubChem (CID 137473888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).