4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline

C16H18N4O4S2 — CID 158325529

IUPAC4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(SSc2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O4S2/c1-17(2)11-5-7-15(13(9-11)19(21)22)25-26-16-8-6-12(18(3)4)10-14(16)20(23)24/h5-10H,1-4H3
InChIKeyGPIYTULHMJARGK-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.43
Rot. Bonds7

About 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline

4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline (PubChem CID 158325529) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
PubChem CID158325529
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(SSc2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O4S2/c1-17(2)11-5-7-15(13(9-11)19(21)22)25-26-16-8-6-12(18(3)4)10-14(16)20(23)24/h5-10H,1-4H3
InChIKeyGPIYTULHMJARGK-UHFFFAOYSA-N
XLogP4.43
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline?
The IUPAC name of 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline (CID 158325529) is 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline?
The canonical SMILES for 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline is CN(C)c1ccc(SSc2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline?
The InChIKey is GPIYTULHMJARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-17(2)11-5-7-15(13(9-11)19(21)22)25-26-16-8-6-12(18(3)4)10-14(16)20(23)24/h5-10H,1-4H3.
What are the key properties of 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline?
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline has a molecular weight of 394.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline is sourced from PubChem (CID 158325529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).