bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate

C38H58N4O8 — CID 88747523

IUPACbis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
SMILESCCCCCCN(CC)C(CCCc1ccc([N+](=O)[O-])cc1)OC(=O)C(=O)OC(CCCc1ccc([N+](=O)[O-])cc1)N(CC)CCCCCC
InChIInChI=1S/C38H58N4O8/c1-5-9-11-13-29-39(7-3)35(19-15-17-31-21-25-33(26-22-31)41(45)46)49-37(43)38(44)50-36(40(8-4)30-14-12-10-6-2)20-16-18-32-23-27-34(28-24-32)42(47)48/h21-28,35-36H,5-20,29-30H2,1-4H3
InChIKeyDKSMEWMFSREPLP-UHFFFAOYSA-N
MW698.90 g/mol
LogP8.39
Rot. Bonds26

About bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate

bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate (PubChem CID 88747523) has the molecular formula C38H58N4O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate.

Molecular Properties

Compound Namebis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
PubChem CID88747523
Molecular FormulaC38H58N4O8
Molecular Weight698.90 g/mol
Exact Mass698.43
IUPAC Namebis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
SMILESCCCCCCN(CC)C(CCCc1ccc([N+](=O)[O-])cc1)OC(=O)C(=O)OC(CCCc1ccc([N+](=O)[O-])cc1)N(CC)CCCCCC
InChIInChI=1S/C38H58N4O8/c1-5-9-11-13-29-39(7-3)35(19-15-17-31-21-25-33(26-22-31)41(45)46)49-37(43)38(44)50-36(40(8-4)30-14-12-10-6-2)20-16-18-32-23-27-34(28-24-32)42(47)48/h21-28,35-36H,5-20,29-30H2,1-4H3
InChIKeyDKSMEWMFSREPLP-UHFFFAOYSA-N
XLogP8.39
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate 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

bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
CID 173432931
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
CID 162304211
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956

Frequently Asked Questions

What is the IUPAC name of bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate?
The IUPAC name of bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate (CID 88747523) is bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate.
What is the SMILES notation for bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate?
The canonical SMILES for bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate is CCCCCCN(CC)C(CCCc1ccc([N+](=O)[O-])cc1)OC(=O)C(=O)OC(CCCc1ccc([N+](=O)[O-])cc1)N(CC)CCCCCC.
What is the InChIKey of bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate?
The InChIKey is DKSMEWMFSREPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O8/c1-5-9-11-13-29-39(7-3)35(19-15-17-31-21-25-33(26-22-31)41(45)46)49-37(43)38(44)50-36(40(8-4)30-14-12-10-6-2)20-16-18-32-23-27-34(28-24-32)42(47)48/h21-28,35-36H,5-20,29-30H2,1-4H3.
What are the key properties of bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate?
bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate has a molecular weight of 698.90 g/mol, XLogP of 8.39, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate is sourced from PubChem (CID 88747523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).