2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline

C19H26N4O4 — CID 20845766

About 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline

2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline (PubChem CID 20845766) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline.

Molecular Properties

• Compound Name: 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
• PubChem CID: 20845766
• Molecular Formula: C19H26N4O4
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.20
• IUPAC Name: 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
• SMILES: C[C@H]1CCC(C)(C)C2CCC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C21
• InChI: InChI=1S/C19H26N4O4/c1-12-9-10-19(2,3)14-5-4-6-16(18(12)14)21-20-15-8-7-13(22(24)25)11-17(15)23(26)27/h7-8,11-12,14,18,20H,4-6,9-10H2,1-3H3/b21-16+/t12-,14?,18?/m0/s1
• InChIKey: QNCMQRMVSNOVGB-AYOOQVKESA-N
• XLogP: 5.14
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline?

The IUPAC name of 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline (CID 20845766) is 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline.

What is the SMILES notation for 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline?

The canonical SMILES for 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline is C[C@H]1CCC(C)(C)C2CCC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C21.

What is the InChIKey of 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline?

The InChIKey is QNCMQRMVSNOVGB-AYOOQVKESA-N. The full InChI is InChI=1S/C19H26N4O4/c1-12-9-10-19(2,3)14-5-4-6-16(18(12)14)21-20-15-8-7-13(22(24)25)11-17(15)23(26)27/h7-8,11-12,14,18,20H,4-6,9-10H2,1-3H3/b21-16+/t12-,14?,18?/m0/s1.

What are the key properties of 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline?

2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline has a molecular weight of 374.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline is sourced from PubChem (CID 20845766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).