[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene

C32H47N4O+ — CID 122205815

IUPAC[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene
SMILESCCCCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C32H47N4O/c1-3-4-5-6-7-8-9-12-23-35-25-26-36(28-35)24-13-10-11-14-27-37-32-21-19-31(20-22-32)34-33-30-17-15-29(2)16-18-30/h15-22,25-26,28H,3-14,23-24,27H2,1-2H3/q+1/b34-33+
InChIKeyBBLIXHPHNGFEHV-JEIPZWNWSA-N
MW503.76 g/mol
LogP9.28
Rot. Bonds19

About [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene

[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene (PubChem CID 122205815) has the molecular formula C32H47N4O+ and a molecular weight of 503.76 g/mol. Its IUPAC name is [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene.

Molecular Properties

Compound Name[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene
PubChem CID122205815
Molecular FormulaC32H47N4O+
Molecular Weight503.76 g/mol
Exact Mass503.37
IUPAC Name[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene
SMILESCCCCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C32H47N4O/c1-3-4-5-6-7-8-9-12-23-35-25-26-36(28-35)24-13-10-11-14-27-37-32-21-19-31(20-22-32)34-33-30-17-15-29(2)16-18-30/h15-22,25-26,28H,3-14,23-24,27H2,1-2H3/q+1/b34-33+
InChIKeyBBLIXHPHNGFEHV-JEIPZWNWSA-N
XLogP9.28
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene
CID 122205814
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
CID 102047689

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene?
The IUPAC name of [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene (CID 122205815) is [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene.
What is the SMILES notation for [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene?
The canonical SMILES for [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene is CCCCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1.
What is the InChIKey of [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene?
The InChIKey is BBLIXHPHNGFEHV-JEIPZWNWSA-N. The full InChI is InChI=1S/C32H47N4O/c1-3-4-5-6-7-8-9-12-23-35-25-26-36(28-35)24-13-10-11-14-27-37-32-21-19-31(20-22-32)34-33-30-17-15-29(2)16-18-30/h15-22,25-26,28H,3-14,23-24,27H2,1-2H3/q+1/b34-33+.
What are the key properties of [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene?
[4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene has a molecular weight of 503.76 g/mol, XLogP of 9.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene is sourced from PubChem (CID 122205815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).