2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate

C36H56N10O14 — CID 166724587

IUPAC2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate
SMILESCCCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC(=O)n1cnc(CCn2cc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c1
InChIInChI=1S/C36H56N10O14/c1-2-3-7-37-35(47)38-8-10-53-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-23-24-60-36(48)43-27-30(40-29-43)6-9-44-28-31(41-42-44)26-39-33-5-4-32(45(49)50)25-34(33)46(51)52/h4-5,25,27-29,39H,2-3,6-24,26H2,1H3,(H2,37,38,47)
InChIKeyYBCSNMWXOJLUSO-UHFFFAOYSA-N
MW852.90 g/mol
LogP2.35
Rot. Bonds35

About 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate

2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate (PubChem CID 166724587) has the molecular formula C36H56N10O14 and a molecular weight of 852.90 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate
PubChem CID166724587
Molecular FormulaC36H56N10O14
Molecular Weight852.90 g/mol
Exact Mass852.40
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate
SMILESCCCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC(=O)n1cnc(CCn2cc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c1
InChIInChI=1S/C36H56N10O14/c1-2-3-7-37-35(47)38-8-10-53-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-23-24-60-36(48)43-27-30(40-29-43)6-9-44-28-31(41-42-44)26-39-33-5-4-32(45(49)50)25-34(33)46(51)52/h4-5,25,27-29,39H,2-3,6-24,26H2,1H3,(H2,37,38,47)
InChIKeyYBCSNMWXOJLUSO-UHFFFAOYSA-N
XLogP2.35
TPSA278.88 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159170019
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159170017
3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 154706809
(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 122631281
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate
CID 166724678

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate (CID 166724587) is 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate is CCCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC(=O)n1cnc(CCn2cc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate?
The InChIKey is YBCSNMWXOJLUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N10O14/c1-2-3-7-37-35(47)38-8-10-53-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-23-24-60-36(48)43-27-30(40-29-43)6-9-44-28-31(41-42-44)26-39-33-5-4-32(45(49)50)25-34(33)46(51)52/h4-5,25,27-29,39H,2-3,6-24,26H2,1H3,(H2,37,38,47).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate?
2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate has a molecular weight of 852.90 g/mol, XLogP of 2.35, 35 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-(butylcarbamoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-[4-[(2,4-dinitroanilino)methyl]triazol-1-yl]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 166724587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).