N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

C23H29BrN6O10 — CID 102503883

About N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (PubChem CID 102503883) has the molecular formula C23H29BrN6O10 and a molecular weight of 629.42 g/mol. Its IUPAC name is N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
• PubChem CID: 102503883
• Molecular Formula: C23H29BrN6O10
• Molecular Weight: 629.42 g/mol
• Exact Mass: 628.11
• IUPAC Name: N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
• SMILES: COCC(O)CN(CC(O)COC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C23H29BrN6O10/c1-13(31)25-18-7-20(28(9-15(32)11-38-2)10-16(33)12-39-3)22(40-4)8-19(18)26-27-23-17(24)5-14(29(34)35)6-21(23)30(36)37/h5-8,15-16,32-33H,9-12H2,1-4H3,(H,25,31)/b27-26+
• InChIKey: PTXPRNPXVGJYBO-CYYJNZCTSA-N
• XLogP: 3.47
• TPSA: 211.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.42
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (CID 102503883) is N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is COCC(O)CN(CC(O)COC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.

What is the InChIKey of N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?

The InChIKey is PTXPRNPXVGJYBO-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H29BrN6O10/c1-13(31)25-18-7-20(28(9-15(32)11-38-2)10-16(33)12-39-3)22(40-4)8-19(18)26-27-23-17(24)5-14(29(34)35)6-21(23)30(36)37/h5-8,15-16,32-33H,9-12H2,1-4H3,(H,25,31)/b27-26+.

What are the key properties of N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?

N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide has a molecular weight of 629.42 g/mol, XLogP of 3.47, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 102503883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).