[bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium

C20H26ClF3N3O7+ — CID 118247803

About [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium

[bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium (PubChem CID 118247803) has the molecular formula C20H26ClF3N3O7+ and a molecular weight of 512.89 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium.

Molecular Properties

• Compound Name: [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium
• PubChem CID: 118247803
• Molecular Formula: C20H26ClF3N3O7+
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.14
• IUPAC Name: [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium
• SMILES: CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCON[N+](=O)N(CCO)CCO)[C@@H](C(F)(F)F)O2
• InChI: InChI=1S/C20H26ClF3N3O7/c1-19(2,3)14-10-16-12(9-15(14)21)8-13(17(34-16)20(22,23)24)18(30)32-11-33-25-27(31)26(4-6-28)5-7-29/h8-10,17,28-29H,4-7,11H2,1-3H3,(H,25,31)/q+1/t17-/m0/s1
• InChIKey: XQFIQJFOESFRAM-KRWDZBQOSA-N
• XLogP: 2.26
• TPSA: 120.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium?

The IUPAC name of [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium (CID 118247803) is [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium.

What is the SMILES notation for [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium?

The canonical SMILES for [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCON[N+](=O)N(CCO)CCO)[C@@H](C(F)(F)F)O2.

What is the InChIKey of [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium?

The InChIKey is XQFIQJFOESFRAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26ClF3N3O7/c1-19(2,3)14-10-16-12(9-15(14)21)8-13(17(34-16)20(22,23)24)18(30)32-11-33-25-27(31)26(4-6-28)5-7-29/h8-10,17,28-29H,4-7,11H2,1-3H3,(H,25,31)/q+1/t17-/m0/s1.

What are the key properties of [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium?

[bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium has a molecular weight of 512.89 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [bis(2-hydroxyethyl)amino]-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-oxoazanium is sourced from PubChem (CID 118247803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).