N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline

C23H24N6O4 — CID 3089901

IUPACN-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCN(C)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H24N6O4/c1-26(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)27(3)4)25-24-21-14-13-20(28(30)31)15-22(21)29(32)33/h5-15,24H,1-4H3
InChIKeyWCMBLOVTDUHOHO-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.50
Rot. Bonds8

About N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline

N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3089901) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID3089901
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC NameN-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCN(C)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H24N6O4/c1-26(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)27(3)4)25-24-21-14-13-20(28(30)31)15-22(21)29(32)33/h5-15,24H,1-4H3
InChIKeyWCMBLOVTDUHOHO-UHFFFAOYSA-N
XLogP4.50
TPSA117.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline (CID 3089901) is N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline is CN(C)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is WCMBLOVTDUHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-26(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)27(3)4)25-24-21-14-13-20(28(30)31)15-22(21)29(32)33/h5-15,24H,1-4H3.
What are the key properties of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 448.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).