6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid

C36H53N5O12 — CID 169048356

About 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid

6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid (PubChem CID 169048356) has the molecular formula C36H53N5O12 and a molecular weight of 747.84 g/mol. Its IUPAC name is 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
• PubChem CID: 169048356
• Molecular Formula: C36H53N5O12
• Molecular Weight: 747.84 g/mol
• Exact Mass: 747.37
• IUPAC Name: 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
• SMILES: NCCCCCCOc1ccc(/N=N/c2ccc(OCCOCCOCCOCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
• InChI: InChI=1S/C36H53N5O12/c37-16-4-1-2-6-18-52-30-12-8-28(9-13-30)39-40-29-10-14-31(15-11-29)53-24-23-50-20-19-49-21-22-51-27-33(42)38-17-5-3-7-32(36(47)48)41(25-34(43)44)26-35(45)46/h8-15,32H,1-7,16-27,37H2,(H,38,42)(H,43,44)(H,45,46)(H,47,48)/b40-39+
• InChIKey: RBAYLGAJWMRCCO-XQQUEIPISA-N
• XLogP: 3.64
• TPSA: 241.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.84
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid?

The IUPAC name of 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid (CID 169048356) is 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid?

The canonical SMILES for 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid is NCCCCCCOc1ccc(/N=N/c2ccc(OCCOCCOCCOCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1.

What is the InChIKey of 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid?

The InChIKey is RBAYLGAJWMRCCO-XQQUEIPISA-N. The full InChI is InChI=1S/C36H53N5O12/c37-16-4-1-2-6-18-52-30-12-8-28(9-13-30)39-40-29-10-14-31(15-11-29)53-24-23-50-20-19-49-21-22-51-27-33(42)38-17-5-3-7-32(36(47)48)41(25-34(43)44)26-35(45)46/h8-15,32H,1-7,16-27,37H2,(H,38,42)(H,43,44)(H,45,46)(H,47,48)/b40-39+.

What are the key properties of 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid?

6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid has a molecular weight of 747.84 g/mol, XLogP of 3.64, 32 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid is sourced from PubChem (CID 169048356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).