2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine

C23H29N3O4 — CID 3781402

IUPAC2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCCc1ccc(C2NC(c3ccc(CC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4/c1-5-15-7-11-17(12-8-15)19-21(25(27)28)23(3,4)22(26(29)30)20(24-19)18-13-9-16(6-2)10-14-18/h7-14,19-22,24H,5-6H2,1-4H3
InChIKeyJTRXAGQKEBNGGS-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.51
Rot. Bonds6

About 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine

2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine (PubChem CID 3781402) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine.

Molecular Properties

Compound Name2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine
PubChem CID3781402
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCCc1ccc(C2NC(c3ccc(CC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4/c1-5-15-7-11-17(12-8-15)19-21(25(27)28)23(3,4)22(26(29)30)20(24-19)18-13-9-16(6-2)10-14-18/h7-14,19-22,24H,5-6H2,1-4H3
InChIKeyJTRXAGQKEBNGGS-UHFFFAOYSA-N
XLogP4.51
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The IUPAC name of 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine (CID 3781402) is 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine.
What is the SMILES notation for 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The canonical SMILES for 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine is CCc1ccc(C2NC(c3ccc(CC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1.
What is the InChIKey of 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The InChIKey is JTRXAGQKEBNGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-15-7-11-17(12-8-15)19-21(25(27)28)23(3,4)22(26(29)30)20(24-19)18-13-9-16(6-2)10-14-18/h7-14,19-22,24H,5-6H2,1-4H3.
What are the key properties of 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine has a molecular weight of 411.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-ethylphenyl)-4,4-dimethyl-3,5-dinitropiperidine is sourced from PubChem (CID 3781402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).