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

C76H140N2S2 — CID 164813958

IUPAC(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCSSCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C76H140N2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-75-79-80-76-74-78(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-76H2,1-4H3/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-
InChIKeyUWCHJVVBAPKOQF-RGLFHLPNSA-N
MW1146.10 g/mol
LogP26.23
Rot. Bonds67

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

(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (PubChem CID 164813958) has the molecular formula C76H140N2S2 and a molecular weight of 1146.10 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
PubChem CID164813958
Molecular FormulaC76H140N2S2
Molecular Weight1146.10 g/mol
Exact Mass1145.05
IUPAC Name(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCSSCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C76H140N2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-75-79-80-76-74-78(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-76H2,1-4H3/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-
InChIKeyUWCHJVVBAPKOQF-RGLFHLPNSA-N
XLogP26.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds67
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.10
LogP ≤ 526.23
H-Bond Donors ≤ 50
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-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine with MolForge

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Related Compounds

(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 129293510
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
CID 176570747
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (CID 164813958) is (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCSSCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The InChIKey is UWCHJVVBAPKOQF-RGLFHLPNSA-N. The full InChI is InChI=1S/C76H140N2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-75-79-80-76-74-78(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-76H2,1-4H3/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-.
What are the key properties of (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine has a molecular weight of 1146.10 g/mol, XLogP of 26.23, 67 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 164813958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).