ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium

C30H45N2O4+ — CID 169437973

About ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium

ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium (PubChem CID 169437973) has the molecular formula C30H45N2O4+ and a molecular weight of 502.73 g/mol. Its IUPAC name is ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium.

Molecular Properties

• Compound Name: ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
• PubChem CID: 169437973
• Molecular Formula: C30H45N2O4+
• Molecular Weight: 502.73 g/mol
• Exact Mass: 502.37
• IUPAC Name: ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
• SMILES: [2H]C([2H])([2H])C([2H])([2H])[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCCCCCCC)cc1
• InChI: InChI=1S/C30H44N2O4/c1-5-8-9-10-11-12-15-23-35-28-17-14-13-16-27(28)29(33)31-26-20-18-25(19-21-26)30(34)36-24-22-32(4,6-2)7-3/h13-14,16-21H,5-12,15,22-24H2,1-4H3/p+1/i2D3,6D2
• InChIKey: ODUGJQZZYNNHNI-QKLSXCJMSA-O
• XLogP: 6.71
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium?

The IUPAC name of ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium (CID 169437973) is ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium.

What is the SMILES notation for ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium?

The canonical SMILES for ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium is [2H]C([2H])([2H])C([2H])([2H])[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCCCCCCC)cc1.

What is the InChIKey of ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium?

The InChIKey is ODUGJQZZYNNHNI-QKLSXCJMSA-O. The full InChI is InChI=1S/C30H44N2O4/c1-5-8-9-10-11-12-15-23-35-28-17-14-13-16-27(28)29(33)31-26-20-18-25(19-21-26)30(34)36-24-22-32(4,6-2)7-3/h13-14,16-21H,5-12,15,22-24H2,1-4H3/p+1/i2D3,6D2.

What are the key properties of ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium?

ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium has a molecular weight of 502.73 g/mol, XLogP of 6.71, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium is sourced from PubChem (CID 169437973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).