2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione

C61H80N10O15S2 — CID 157081513

IUPAC2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione
SMILESO=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCOC(=O)CCC(C)=O)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCO)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C31H41N5O7S.C26H35N5O5S.C4H4O3/c1-6-36(26-8-9-27(23(2)21-26)34-35-31-30(33-5)25(4)28(22-32)44-31)11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-29(38)10-7-24(3)37;1-6-31(9-11-33-13-15-35-17-18-36-16-14-34-12-10-32)22-7-8-23(20(2)19-22)29-30-26-24(27-4)21(3)25(28-5)37-26;5-3-1-2-4(6)7-3/h8-9,21H,6-7,10-20H2,1-4H3;7-8,19,32H,6,9-18H2,1-3H3;1-2H2/b35-34+;30-29+;
InChIKeyADPHBDMJPSMASZ-CTFUZBTKSA-N
MW1257.50 g/mol
LogP11.62
Rot. Bonds40

About 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione

2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione (PubChem CID 157081513) has the molecular formula C61H80N10O15S2 and a molecular weight of 1257.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione
PubChem CID157081513
Molecular FormulaC61H80N10O15S2
Molecular Weight1257.50 g/mol
Exact Mass1256.52
IUPAC Name2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione
SMILESO=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCOC(=O)CCC(C)=O)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCO)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C31H41N5O7S.C26H35N5O5S.C4H4O3/c1-6-36(26-8-9-27(23(2)21-26)34-35-31-30(33-5)25(4)28(22-32)44-31)11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-29(38)10-7-24(3)37;1-6-31(9-11-33-13-15-35-17-18-36-16-14-34-12-10-32)22-7-8-23(20(2)19-22)29-30-26-24(27-4)21(3)25(28-5)37-26;5-3-1-2-4(6)7-3/h8-9,21H,6-7,10-20H2,1-4H3;7-8,19,32H,6,9-18H2,1-3H3;1-2H2/b35-34+;30-29+;
InChIKeyADPHBDMJPSMASZ-CTFUZBTKSA-N
XLogP11.62
TPSA273.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.50
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione?
The IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione (CID 157081513) is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione?
The canonical SMILES for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione is O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCOC(=O)CCC(C)=O)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCCO)cc2C)c([N+]#[C-])c1C.
What is the InChIKey of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione?
The InChIKey is ADPHBDMJPSMASZ-CTFUZBTKSA-N. The full InChI is InChI=1S/C31H41N5O7S.C26H35N5O5S.C4H4O3/c1-6-36(26-8-9-27(23(2)21-26)34-35-31-30(33-5)25(4)28(22-32)44-31)11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-29(38)10-7-24(3)37;1-6-31(9-11-33-13-15-35-17-18-36-16-14-34-12-10-32)22-7-8-23(20(2)19-22)29-30-26-24(27-4)21(3)25(28-5)37-26;5-3-1-2-4(6)7-3/h8-9,21H,6-7,10-20H2,1-4H3;7-8,19,32H,6,9-18H2,1-3H3;1-2H2/b35-34+;30-29+;.
What are the key properties of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione?
2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione has a molecular weight of 1257.50 g/mol, XLogP of 11.62, 40 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-[2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;oxolane-2,5-dione is sourced from PubChem (CID 157081513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).