1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

C44H72N4O6 — CID 155632335

IUPAC1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCN(CC)c1ccc(NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C44H72N4O6/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-53-42(50)44(6,8-2)36-43(4,5)41(49)54-35-33-47(9-3)39-29-25-37(26-30-39)45-46-38-27-31-40(32-28-38)48(51)52/h25-32,45-46H,7-24,33-36H2,1-6H3
InChIKeyKMLHLCVRZYANSI-UHFFFAOYSA-N
MW753.08 g/mol
LogP12.04
Rot. Bonds31

About 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 155632335) has the molecular formula C44H72N4O6 and a molecular weight of 753.08 g/mol. Its IUPAC name is 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID155632335
Molecular FormulaC44H72N4O6
Molecular Weight753.08 g/mol
Exact Mass752.55
IUPAC Name1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCN(CC)c1ccc(NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C44H72N4O6/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-53-42(50)44(6,8-2)36-43(4,5)41(49)54-35-33-47(9-3)39-29-25-37(26-30-39)45-46-38-27-31-40(32-28-38)48(51)52/h25-32,45-46H,7-24,33-36H2,1-6H3
InChIKeyKMLHLCVRZYANSI-UHFFFAOYSA-N
XLogP12.04
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 155632335) is 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCN(CC)c1ccc(NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is KMLHLCVRZYANSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N4O6/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-53-42(50)44(6,8-2)36-43(4,5)41(49)54-35-33-47(9-3)39-29-25-37(26-30-39)45-46-38-27-31-40(32-28-38)48(51)52/h25-32,45-46H,7-24,33-36H2,1-6H3.
What are the key properties of 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 753.08 g/mol, XLogP of 12.04, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]anilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 155632335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).