N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine

C44H83NO2S2 — CID 123704923

IUPACN,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCOC(COCCCCCCCCC=CCCC=CCCCCC)CSSCCN(C)C
InChIInChI=1S/C44H83NO2S2/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-46-42-44(43-49-48-41-38-45(3)4)47-40-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13-16,20-23,44H,5-12,17-19,24-43H2,1-4H3
InChIKeyZRDGINILFFCQLU-UHFFFAOYSA-N
MW722.29 g/mol
LogP14.35
Rot. Bonds40

About N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine

N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine (PubChem CID 123704923) has the molecular formula C44H83NO2S2 and a molecular weight of 722.29 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
PubChem CID123704923
Molecular FormulaC44H83NO2S2
Molecular Weight722.29 g/mol
Exact Mass721.59
IUPAC NameN,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCOC(COCCCCCCCCC=CCCC=CCCCCC)CSSCCN(C)C
InChIInChI=1S/C44H83NO2S2/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-46-42-44(43-49-48-41-38-45(3)4)47-40-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13-16,20-23,44H,5-12,17-19,24-43H2,1-4H3
InChIKeyZRDGINILFFCQLU-UHFFFAOYSA-N
XLogP14.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.29
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine
CID 71491442
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
CID 129299193
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine (CID 123704923) is N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine is CCCCCC=CCC=CCCCCCCCCOC(COCCCCCCCCC=CCCC=CCCCCC)CSSCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine?
The InChIKey is ZRDGINILFFCQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO2S2/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-46-42-44(43-49-48-41-38-45(3)4)47-40-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13-16,20-23,44H,5-12,17-19,24-43H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine?
N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine has a molecular weight of 722.29 g/mol, XLogP of 14.35, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine is sourced from PubChem (CID 123704923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).