N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide

C46H68Cl2N8O2 — CID 21039519

IUPACN-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC(=O)CCCCCCC)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C46H68Cl2N8O2/c1-8-11-14-17-20-23-28-55(29-24-21-18-15-12-9-2)36-26-27-40(41(32-36)50-34(4)57)52-53-45-37(33-49)44(46(5,6)7)54-56(45)43-38(47)30-35(31-39(43)48)51-42(58)25-22-19-16-13-10-3/h26-27,30-32H,8-25,28-29H2,1-7H3,(H,50,57)(H,51,58)/b53-52+
InChIKeyUSHPDTWOXLPBLJ-KNPAHQFXSA-N
MW836.01 g/mol
LogP14.55
Rot. Bonds26

About N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide

N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide (PubChem CID 21039519) has the molecular formula C46H68Cl2N8O2 and a molecular weight of 836.01 g/mol. Its IUPAC name is N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide.

Molecular Properties

Compound NameN-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide
PubChem CID21039519
Molecular FormulaC46H68Cl2N8O2
Molecular Weight836.01 g/mol
Exact Mass834.48
IUPAC NameN-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC(=O)CCCCCCC)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C46H68Cl2N8O2/c1-8-11-14-17-20-23-28-55(29-24-21-18-15-12-9-2)36-26-27-40(41(32-36)50-34(4)57)52-53-45-37(33-49)44(46(5,6)7)54-56(45)43-38(47)30-35(31-39(43)48)51-42(58)25-22-19-16-13-10-3/h26-27,30-32H,8-25,28-29H2,1-7H3,(H,50,57)(H,51,58)/b53-52+
InChIKeyUSHPDTWOXLPBLJ-KNPAHQFXSA-N
XLogP14.55
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 514.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide?
The IUPAC name of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide (CID 21039519) is N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide.
What is the SMILES notation for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide?
The canonical SMILES for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC(=O)CCCCCCC)cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide?
The InChIKey is USHPDTWOXLPBLJ-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H68Cl2N8O2/c1-8-11-14-17-20-23-28-55(29-24-21-18-15-12-9-2)36-26-27-40(41(32-36)50-34(4)57)52-53-45-37(33-49)44(46(5,6)7)54-56(45)43-38(47)30-35(31-39(43)48)51-42(58)25-22-19-16-13-10-3/h26-27,30-32H,8-25,28-29H2,1-7H3,(H,50,57)(H,51,58)/b53-52+.
What are the key properties of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide?
N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide has a molecular weight of 836.01 g/mol, XLogP of 14.55, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide is sourced from PubChem (CID 21039519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).