N-(dodecylideneamino)-3,5-dinitrobenzamide

C19H28N4O5 — CID 3258147

IUPACN-(dodecylideneamino)-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCC=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-21-19(24)16-13-17(22(25)26)15-18(14-16)23(27)28/h12-15H,2-11H2,1H3,(H,21,24)
InChIKeyXNYRNTCCMGJOGM-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.14
Rot. Bonds14

About N-(dodecylideneamino)-3,5-dinitrobenzamide

N-(dodecylideneamino)-3,5-dinitrobenzamide (PubChem CID 3258147) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(dodecylideneamino)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(dodecylideneamino)-3,5-dinitrobenzamide
PubChem CID3258147
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC NameN-(dodecylideneamino)-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCC=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-21-19(24)16-13-17(22(25)26)15-18(14-16)23(27)28/h12-15H,2-11H2,1H3,(H,21,24)
InChIKeyXNYRNTCCMGJOGM-UHFFFAOYSA-N
XLogP5.14
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(heptylideneamino)-4-nitrobenzamide
CID 4526908
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[(E)-hexylideneamino]-4-hydroxybenzamide
CID 24749613
4-chloro-N-[(E)-octylideneamino]-3-sulfamoylbenzamide
CID 10247913
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
CID 14535080
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137

Frequently Asked Questions

What is the IUPAC name of N-(dodecylideneamino)-3,5-dinitrobenzamide?
The IUPAC name of N-(dodecylideneamino)-3,5-dinitrobenzamide (CID 3258147) is N-(dodecylideneamino)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(dodecylideneamino)-3,5-dinitrobenzamide?
The canonical SMILES for N-(dodecylideneamino)-3,5-dinitrobenzamide is CCCCCCCCCCCC=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(dodecylideneamino)-3,5-dinitrobenzamide?
The InChIKey is XNYRNTCCMGJOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-21-19(24)16-13-17(22(25)26)15-18(14-16)23(27)28/h12-15H,2-11H2,1H3,(H,21,24).
What are the key properties of N-(dodecylideneamino)-3,5-dinitrobenzamide?
N-(dodecylideneamino)-3,5-dinitrobenzamide has a molecular weight of 392.46 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dodecylideneamino)-3,5-dinitrobenzamide is sourced from PubChem (CID 3258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).