bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)

C50H88N8O10S2 — CID 173367920

About bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)

bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate) (PubChem CID 173367920) has the molecular formula C50H88N8O10S2 and a molecular weight of 1025.43 g/mol. Its IUPAC name is bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate).

Molecular Properties

• Compound Name: bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)
• PubChem CID: 173367920
• Molecular Formula: C50H88N8O10S2
• Molecular Weight: 1025.43 g/mol
• Exact Mass: 1024.61
• IUPAC Name: bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)
• SMILES: CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-].CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-].CCSC(=O)N(CC(C)C)CC(C)C.CCSC(=O)N(CC(C)C)CC(C)C
• InChI: InChI=1S/2C14H21N3O4.2C11H23NOS/c2*1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21;2*1-6-14-11(13)12(7-9(2)3)8-10(4)5/h2*7-9,15H,6H2,1-5H3;2*9-10H,6-8H2,1-5H3
• InChIKey: AEBPGCZRKFNCHT-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 237.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.43
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)?

The IUPAC name of bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate) (CID 173367920) is bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate).

What is the SMILES notation for bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)?

The canonical SMILES for bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate) is CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-].CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-].CCSC(=O)N(CC(C)C)CC(C)C.CCSC(=O)N(CC(C)C)CC(C)C.

What is the InChIKey of bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)?

The InChIKey is AEBPGCZRKFNCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21N3O4.2C11H23NOS/c2*1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21;2*1-6-14-11(13)12(7-9(2)3)8-10(4)5/h2*7-9,15H,6H2,1-5H3;2*9-10H,6-8H2,1-5H3.

What are the key properties of bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)?

bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate) has a molecular weight of 1025.43 g/mol, XLogP of 14.97, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate) is sourced from PubChem (CID 173367920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).