sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate

C26H35N2NaO3 — CID 102039493

IUPACsodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C26H36N2O3.Na/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30;/h13-20H,2-12,21H2,1H3,(H,29,30);/q;+1/p-1/b28-27+;
InChIKeyCTILCQSRZUYLQR-RXQWRGDBSA-M
MW446.57 g/mol
LogP3.70
Rot. Bonds16

About sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate

sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate (PubChem CID 102039493) has the molecular formula C26H35N2NaO3 and a molecular weight of 446.57 g/mol. Its IUPAC name is sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate.

Molecular Properties

Compound Namesodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
PubChem CID102039493
Molecular FormulaC26H35N2NaO3
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Namesodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C26H36N2O3.Na/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30;/h13-20H,2-12,21H2,1H3,(H,29,30);/q;+1/p-1/b28-27+;
InChIKeyCTILCQSRZUYLQR-RXQWRGDBSA-M
XLogP3.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
4-(4-nonylphenoxy)butanoate
CID 22965467
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate
CID 101034787
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961

Frequently Asked Questions

What is the IUPAC name of sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate?
The IUPAC name of sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate (CID 102039493) is sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate.
What is the SMILES notation for sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate?
The canonical SMILES for sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate is CCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate?
The InChIKey is CTILCQSRZUYLQR-RXQWRGDBSA-M. The full InChI is InChI=1S/C26H36N2O3.Na/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30;/h13-20H,2-12,21H2,1H3,(H,29,30);/q;+1/p-1/b28-27+;.
What are the key properties of sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate?
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate has a molecular weight of 446.57 g/mol, XLogP of 3.70, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate is sourced from PubChem (CID 102039493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).