2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate

C41H59N7O2S — CID 144635586

IUPAC2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1cc(NC)c(/N=N/c2sc(/N=N/c3ccc(C(=O)OCC(C)C)cc3)c(C)c2C#N)cc1C
InChIInChI=1S/C41H59N7O2S/c1-10-14-16-31(12-3)25-48(26-32(13-4)17-15-11-2)38-23-36(43-9)37(22-29(38)7)45-47-40-35(24-42)30(8)39(51-40)46-44-34-20-18-33(19-21-34)41(49)50-27-28(5)6/h18-23,28,31-32,43H,10-17,25-27H2,1-9H3/b46-44+,47-45+
InChIKeyQCMLFWVIMLCCCI-NFAUJPPVSA-N
MW714.04 g/mol
LogP13.16
Rot. Bonds21

About 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate

2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate (PubChem CID 144635586) has the molecular formula C41H59N7O2S and a molecular weight of 714.04 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
PubChem CID144635586
Molecular FormulaC41H59N7O2S
Molecular Weight714.04 g/mol
Exact Mass713.45
IUPAC Name2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1cc(NC)c(/N=N/c2sc(/N=N/c3ccc(C(=O)OCC(C)C)cc3)c(C)c2C#N)cc1C
InChIInChI=1S/C41H59N7O2S/c1-10-14-16-31(12-3)25-48(26-32(13-4)17-15-11-2)38-23-36(43-9)37(22-29(38)7)45-47-40-35(24-42)30(8)39(51-40)46-44-34-20-18-33(19-21-34)41(49)50-27-28(5)6/h18-23,28,31-32,43H,10-17,25-27H2,1-9H3/b46-44+,47-45+
InChIKeyQCMLFWVIMLCCCI-NFAUJPPVSA-N
XLogP13.16
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.04
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate
CID 90068663
2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide
CID 144565091
2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate
CID 137046117
ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate
CID 136997044
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
CID 118218095
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
CID 118218110
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
[2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid
CID 129048601
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 140899728
2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
CID 163894158
2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
CID 144565113

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate (CID 144635586) is 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate is CCCCC(CC)CN(CC(CC)CCCC)c1cc(NC)c(/N=N/c2sc(/N=N/c3ccc(C(=O)OCC(C)C)cc3)c(C)c2C#N)cc1C.
What is the InChIKey of 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate?
The InChIKey is QCMLFWVIMLCCCI-NFAUJPPVSA-N. The full InChI is InChI=1S/C41H59N7O2S/c1-10-14-16-31(12-3)25-48(26-32(13-4)17-15-11-2)38-23-36(43-9)37(22-29(38)7)45-47-40-35(24-42)30(8)39(51-40)46-44-34-20-18-33(19-21-34)41(49)50-27-28(5)6/h18-23,28,31-32,43H,10-17,25-27H2,1-9H3/b46-44+,47-45+.
What are the key properties of 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate?
2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate has a molecular weight of 714.04 g/mol, XLogP of 13.16, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate is sourced from PubChem (CID 144635586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).