2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate

C30H43N7O7 — CID 155206981

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate
SMILESCCCCCCCCc1cn(CCCCCCOc2ccc([N+](=O)[O-])c(CC(=O)OCCn3c([N+](=O)[O-])cnc3C)c2)nn1
InChIInChI=1S/C30H43N7O7/c1-3-4-5-6-7-10-13-26-23-34(33-32-26)16-11-8-9-12-18-43-27-14-15-28(36(39)40)25(20-27)21-30(38)44-19-17-35-24(2)31-22-29(35)37(41)42/h14-15,20,22-23H,3-13,16-19,21H2,1-2H3
InChIKeyHTQXFTASFQCBEW-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.93
Rot. Bonds22

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate (PubChem CID 155206981) has the molecular formula C30H43N7O7 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate
PubChem CID155206981
Molecular FormulaC30H43N7O7
Molecular Weight613.72 g/mol
Exact Mass613.32
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate
SMILESCCCCCCCCc1cn(CCCCCCOc2ccc([N+](=O)[O-])c(CC(=O)OCCn3c([N+](=O)[O-])cnc3C)c2)nn1
InChIInChI=1S/C30H43N7O7/c1-3-4-5-6-7-10-13-26-23-34(33-32-26)16-11-8-9-12-18-43-27-14-15-28(36(39)40)25(20-27)21-30(38)44-19-17-35-24(2)31-22-29(35)37(41)42/h14-15,20,22-23H,3-13,16-19,21H2,1-2H3
InChIKeyHTQXFTASFQCBEW-UHFFFAOYSA-N
XLogP5.93
TPSA170.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
CID 106221624
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
4-heptyl-1-octyltriazole
CID 146568784
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate (CID 155206981) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate is CCCCCCCCc1cn(CCCCCCOc2ccc([N+](=O)[O-])c(CC(=O)OCCn3c([N+](=O)[O-])cnc3C)c2)nn1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate?
The InChIKey is HTQXFTASFQCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O7/c1-3-4-5-6-7-10-13-26-23-34(33-32-26)16-11-8-9-12-18-43-27-14-15-28(36(39)40)25(20-27)21-30(38)44-19-17-35-24(2)31-22-29(35)37(41)42/h14-15,20,22-23H,3-13,16-19,21H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate has a molecular weight of 613.72 g/mol, XLogP of 5.93, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate is sourced from PubChem (CID 155206981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).