2-hydroxy-3,5-dinitro-N-octadecylbenzamide

C25H41N3O6 — CID 3809844

IUPAC2-hydroxy-3,5-dinitro-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H41N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(30)22-19-21(27(31)32)20-23(24(22)29)28(33)34/h19-20,29H,2-18H2,1H3,(H,26,30)
InChIKeyLIALZRPUYUYBFH-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.20
Rot. Bonds20

About 2-hydroxy-3,5-dinitro-N-octadecylbenzamide

2-hydroxy-3,5-dinitro-N-octadecylbenzamide (PubChem CID 3809844) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-hydroxy-3,5-dinitro-N-octadecylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3,5-dinitro-N-octadecylbenzamide
PubChem CID3809844
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name2-hydroxy-3,5-dinitro-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H41N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(30)22-19-21(27(31)32)20-23(24(22)29)28(33)34/h19-20,29H,2-18H2,1H3,(H,26,30)
InChIKeyLIALZRPUYUYBFH-UHFFFAOYSA-N
XLogP7.20
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 102039467
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
CID 4121159
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-dinitro-N-octadecylbenzamide?
The IUPAC name of 2-hydroxy-3,5-dinitro-N-octadecylbenzamide (CID 3809844) is 2-hydroxy-3,5-dinitro-N-octadecylbenzamide.
What is the SMILES notation for 2-hydroxy-3,5-dinitro-N-octadecylbenzamide?
The canonical SMILES for 2-hydroxy-3,5-dinitro-N-octadecylbenzamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-3,5-dinitro-N-octadecylbenzamide?
The InChIKey is LIALZRPUYUYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(30)22-19-21(27(31)32)20-23(24(22)29)28(33)34/h19-20,29H,2-18H2,1H3,(H,26,30).
What are the key properties of 2-hydroxy-3,5-dinitro-N-octadecylbenzamide?
2-hydroxy-3,5-dinitro-N-octadecylbenzamide has a molecular weight of 479.62 g/mol, XLogP of 7.20, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-dinitro-N-octadecylbenzamide is sourced from PubChem (CID 3809844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).