N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid

C24H40F3N3O6S — CID 71770151

IUPACN-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cn1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C23H39N3O3.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-22-19-18-21(20-24-22)26(28)29;2-1(3,4)8(5,6)7/h18-20H,2-17H2,1H3,(H,24,25,27);(H,5,6,7)
InChIKeyADUMXRCJAOEUNK-UHFFFAOYSA-N
MW555.66 g/mol
LogP7.58
Rot. Bonds18

About N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid

N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid (PubChem CID 71770151) has the molecular formula C24H40F3N3O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid
PubChem CID71770151
Molecular FormulaC24H40F3N3O6S
Molecular Weight555.66 g/mol
Exact Mass555.26
IUPAC NameN-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cn1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C23H39N3O3.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-22-19-18-21(20-24-22)26(28)29;2-1(3,4)8(5,6)7/h18-20H,2-17H2,1H3,(H,24,25,27);(H,5,6,7)
InChIKeyADUMXRCJAOEUNK-UHFFFAOYSA-N
XLogP7.58
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.58
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
6-(tetradecanoylamino)pyridine-3-carboxylic acid
CID 163984429
N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
CID 46707517
N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
3-cyclohexyl-N-(5-nitro-2-pyridinyl)propanamide
CID 3850137
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
2-methyl-5-nitro-N-tetradecanoylpyridine-3-carboxamide
CID 21405400
N-pyrimidin-4-yltetradecanamide
CID 54258014
N-(5-nitro-2-propoxyphenyl)decanamide
CID 23276615
4-nitro-N-octadecanoylbenzamide
CID 102032095

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid?
The IUPAC name of N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid (CID 71770151) is N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid.
What is the SMILES notation for N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid?
The canonical SMILES for N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cn1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid?
The InChIKey is ADUMXRCJAOEUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-22-19-18-21(20-24-22)26(28)29;2-1(3,4)8(5,6)7/h18-20H,2-17H2,1H3,(H,24,25,27);(H,5,6,7).
What are the key properties of N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid?
N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid has a molecular weight of 555.66 g/mol, XLogP of 7.58, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid is sourced from PubChem (CID 71770151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).