[6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate

C20H30N4O12 — CID 145463230

About [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate

[6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate (PubChem CID 145463230) has the molecular formula C20H30N4O12 and a molecular weight of 518.48 g/mol. Its IUPAC name is [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate.

Molecular Properties

• Compound Name: [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate
• PubChem CID: 145463230
• Molecular Formula: C20H30N4O12
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.19
• IUPAC Name: [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate
• SMILES: COc1ccc(NC(=O)COCCOCCNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(O)c1C
• InChI: InChI=1S/C20H30N4O12/c1-14-17(32-2)7-6-16(20(14)27)22-19(26)13-34-11-10-33-9-8-21-18(25)5-3-4-15(36-24(30)31)12-35-23(28)29/h6-7,15,27H,3-5,8-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: SUKRGTBQTCAJIA-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 210.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate?

The IUPAC name of [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate (CID 145463230) is [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate.

What is the SMILES notation for [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate?

The canonical SMILES for [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate is COc1ccc(NC(=O)COCCOCCNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(O)c1C.

What is the InChIKey of [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate?

The InChIKey is SUKRGTBQTCAJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O12/c1-14-17(32-2)7-6-16(20(14)27)22-19(26)13-34-11-10-33-9-8-21-18(25)5-3-4-15(36-24(30)31)12-35-23(28)29/h6-7,15,27H,3-5,8-13H2,1-2H3,(H,21,25)(H,22,26).

What are the key properties of [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate?

[6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate has a molecular weight of 518.48 g/mol, XLogP of 0.75, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate is sourced from PubChem (CID 145463230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).