dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate

C50H66N10O5 — CID 21052362

IUPACdodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate
SMILES[C-]#[N+]c1cc(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC)cc2NC(C)=O)c(C#N)cc1C#N
InChIInChI=1S/C50H66N10O5/c1-6-8-10-12-14-16-18-20-22-24-28-64-48(62)36-59(37-49(63)65-29-25-23-21-19-17-15-13-11-9-7-2)42-26-27-44(46(31-42)55-39(4)61)56-57-50-43(35-53)38(3)58-60(50)47-32-45(54-5)40(33-51)30-41(47)34-52/h26-27,30-32H,6-25,28-29,36-37H2,1-4H3,(H,55,61)/b57-56+
InChIKeyKWVKDUQRCDHWNN-ZKYIHRRISA-N
MW887.14 g/mol
LogP12.45
Rot. Bonds31

About dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate

dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate (PubChem CID 21052362) has the molecular formula C50H66N10O5 and a molecular weight of 887.14 g/mol. Its IUPAC name is dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Namedodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate
PubChem CID21052362
Molecular FormulaC50H66N10O5
Molecular Weight887.14 g/mol
Exact Mass886.52
IUPAC Namedodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate
SMILES[C-]#[N+]c1cc(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC)cc2NC(C)=O)c(C#N)cc1C#N
InChIInChI=1S/C50H66N10O5/c1-6-8-10-12-14-16-18-20-22-24-28-64-48(62)36-59(37-49(63)65-29-25-23-21-19-17-15-13-11-9-7-2)42-26-27-44(46(31-42)55-39(4)61)56-57-50-43(35-53)38(3)58-60(50)47-32-45(54-5)40(33-51)30-41(47)34-52/h26-27,30-32H,6-25,28-29,36-37H2,1-4H3,(H,55,61)/b57-56+
InChIKeyKWVKDUQRCDHWNN-ZKYIHRRISA-N
XLogP12.45
TPSA203.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.14
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide
CID 21052368
N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide
CID 23385967
N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide
CID 23385960
N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 23385977
N-[2-[[3-(1-aminoethenyl)-4-cyano-1-ethylpyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 59703116
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]pentanamide
CID 89099976
1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea
CID 21351139
ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate
CID 135682075
4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
CID 59911785
sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate
CID 59944720
N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 21351255
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate (CID 21052362) is dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate is [C-]#[N+]c1cc(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC)cc2NC(C)=O)c(C#N)cc1C#N.
What is the InChIKey of dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate?
The InChIKey is KWVKDUQRCDHWNN-ZKYIHRRISA-N. The full InChI is InChI=1S/C50H66N10O5/c1-6-8-10-12-14-16-18-20-22-24-28-64-48(62)36-59(37-49(63)65-29-25-23-21-19-17-15-13-11-9-7-2)42-26-27-44(46(31-42)55-39(4)61)56-57-50-43(35-53)38(3)58-60(50)47-32-45(54-5)40(33-51)30-41(47)34-52/h26-27,30-32H,6-25,28-29,36-37H2,1-4H3,(H,55,61)/b57-56+.
What are the key properties of dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate?
dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate has a molecular weight of 887.14 g/mol, XLogP of 12.45, 31 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 21052362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).