N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide

C41H69N3O2S6 — CID 102359435

IUPACN'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)NCCCn1cc2c(c1)SC(=C1SC(SCCCC)=C(SCCCC)S1)S2
InChIInChI=1S/C41H69N3O2S6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42-36(45)25-26-37(46)43-28-24-29-44-32-34-35(33-44)50-40(49-34)41-51-38(47-30-8-5-2)39(52-41)48-31-9-6-3/h32-33H,4-31H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyIQDLTBOJPROUAB-UHFFFAOYSA-N
MW828.42 g/mol
LogP14.15
Rot. Bonds32

About N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide

N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide (PubChem CID 102359435) has the molecular formula C41H69N3O2S6 and a molecular weight of 828.42 g/mol. Its IUPAC name is N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide.

Molecular Properties

Compound NameN'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide
PubChem CID102359435
Molecular FormulaC41H69N3O2S6
Molecular Weight828.42 g/mol
Exact Mass827.37
IUPAC NameN'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)NCCCn1cc2c(c1)SC(=C1SC(SCCCC)=C(SCCCC)S1)S2
InChIInChI=1S/C41H69N3O2S6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42-36(45)25-26-37(46)43-28-24-29-44-32-34-35(33-44)50-40(49-34)41-51-38(47-30-8-5-2)39(52-41)48-31-9-6-3/h32-33H,4-31H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyIQDLTBOJPROUAB-UHFFFAOYSA-N
XLogP14.15
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.42
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide with MolForge

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Related Compounds

2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
CID 102458687
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-tetradecylpentanamide
CID 87172595
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide?
The IUPAC name of N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide (CID 102359435) is N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide.
What is the SMILES notation for N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide?
The canonical SMILES for N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide is CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)NCCCn1cc2c(c1)SC(=C1SC(SCCCC)=C(SCCCC)S1)S2.
What is the InChIKey of N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide?
The InChIKey is IQDLTBOJPROUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N3O2S6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42-36(45)25-26-37(46)43-28-24-29-44-32-34-35(33-44)50-40(49-34)41-51-38(47-30-8-5-2)39(52-41)48-31-9-6-3/h32-33H,4-31H2,1-3H3,(H,42,45)(H,43,46).
What are the key properties of N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide?
N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide has a molecular weight of 828.42 g/mol, XLogP of 14.15, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]propyl]-N-octadecylbutanediamide is sourced from PubChem (CID 102359435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).