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

IUPAC6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
SMILESNCCCCCCOc1ccc(/N=N/c2ccc(OCCOCCOCCOCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=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+
InChIKeyRBAYLGAJWMRCCO-XQQUEIPISA-N
MW747.84 g/mol
LogP3.64
Rot. Bonds32

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 Name6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
PubChem CID169048356
Molecular FormulaC36H53N5O12
Molecular Weight747.84 g/mol
Exact Mass747.37
IUPAC Name6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
SMILESNCCCCCCOc1ccc(/N=N/c2ccc(OCCOCCOCCOCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=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+
InChIKeyRBAYLGAJWMRCCO-XQQUEIPISA-N
XLogP3.64
TPSA241.13 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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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).