(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine

C40H76N2S2 — CID 142659572

IUPAC(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCSSCCNCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H76N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43-44-40-38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyATSTVPBZZSKZLI-MAZCIEHSSA-N
MW649.20 g/mol
LogP13.17
Rot. Bonds37

About (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine

(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine (PubChem CID 142659572) has the molecular formula C40H76N2S2 and a molecular weight of 649.20 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
PubChem CID142659572
Molecular FormulaC40H76N2S2
Molecular Weight649.20 g/mol
Exact Mass648.54
IUPAC Name(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCSSCCNCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H76N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43-44-40-38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyATSTVPBZZSKZLI-MAZCIEHSSA-N
XLogP13.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.20
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine with MolForge

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Related Compounds

N-Oleyl-1,3-propanediamine
CID 6435904
Dioleylamine
CID 11214516
(Z)-N-(3-Aminopropyl)-N'-9-octadecenylpropane-1,3-diamine
CID 6438215
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408
N-(9-octadecenyl)-1,3-propylenediamine
CID 40764
N'-[3-(octadec-9-enylamino)propyl]propane-1,3-diamine
CID 120071
1,3-Propanediamine, N-9-octadecenyl-
CID 6365166
(Z)-N-[(E)-octadec-9-enyl]octadec-9-en-1-amine
CID 6441041
(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
CID 6450357
N-hexadecyloctadec-9-en-1-amine
CID 53720660
N-9,12-Octadecadien-1-yl-9,12-octadecadien-1-amine
CID 54303074
Dilinoleamine
CID 71587479

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine (CID 142659572) is (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCNCCSSCCNCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine?
The InChIKey is ATSTVPBZZSKZLI-MAZCIEHSSA-N. The full InChI is InChI=1S/C40H76N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43-44-40-38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine has a molecular weight of 649.20 g/mol, XLogP of 13.17, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 142659572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).