[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate

C53H80N2O6S4 — CID 58322042

IUPAC[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C53H80N2O6S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(56)60-45-47-48(63-52(62-47)41(40-54)51(58)59-9-4)46(50-49(45)64-53(65-50)42(8-3)55-5)61-44(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-39H2,1-4H3/b52-41-,53-42+
InChIKeyZSEHJAYOFWVEBN-QQXVMRFASA-N
MW969.50 g/mol
LogP18.21
Rot. Bonds37

About [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate

[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate (PubChem CID 58322042) has the molecular formula C53H80N2O6S4 and a molecular weight of 969.50 g/mol. Its IUPAC name is [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate.

Molecular Properties

Compound Name[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate
PubChem CID58322042
Molecular FormulaC53H80N2O6S4
Molecular Weight969.50 g/mol
Exact Mass968.49
IUPAC Name[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C53H80N2O6S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(56)60-45-47-48(63-52(62-47)41(40-54)51(58)59-9-4)46(50-49(45)64-53(65-50)42(8-3)55-5)61-44(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-39H2,1-4H3/b52-41-,53-42+
InChIKeyZSEHJAYOFWVEBN-QQXVMRFASA-N
XLogP18.21
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.50
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate?
The IUPAC name of [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate (CID 58322042) is [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate.
What is the SMILES notation for [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate?
The canonical SMILES for [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate is [C-]#[N+]C(CC)=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3.
What is the InChIKey of [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate?
The InChIKey is ZSEHJAYOFWVEBN-QQXVMRFASA-N. The full InChI is InChI=1S/C53H80N2O6S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(56)60-45-47-48(63-52(62-47)41(40-54)51(58)59-9-4)46(50-49(45)64-53(65-50)42(8-3)55-5)61-44(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-39H2,1-4H3/b52-41-,53-42+.
What are the key properties of [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate?
[2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate has a molecular weight of 969.50 g/mol, XLogP of 18.21, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyano-2-ethoxy-2-oxoethylidene)-6-(1-isocyanopropylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate is sourced from PubChem (CID 58322042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).