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

C30H43N4O+ — CID 122205814

IUPAC(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene
SMILESCCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C30H43N4O/c1-3-4-5-6-7-10-21-33-23-24-34(26-33)22-11-8-9-12-25-35-30-19-17-29(18-20-30)32-31-28-15-13-27(2)14-16-28/h13-20,23-24,26H,3-12,21-22,25H2,1-2H3/q+1/b32-31+
InChIKeyDONZVKMSZKFBSB-QNEJGDQOSA-N
MW475.70 g/mol
LogP8.50
Rot. Bonds17

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

(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene (PubChem CID 122205814) has the molecular formula C30H43N4O+ and a molecular weight of 475.70 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene
PubChem CID122205814
Molecular FormulaC30H43N4O+
Molecular Weight475.70 g/mol
Exact Mass475.34
IUPAC Name(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene
SMILESCCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C30H43N4O/c1-3-4-5-6-7-10-21-33-23-24-34(26-33)22-11-8-9-12-25-35-30-19-17-29(18-20-30)32-31-28-15-13-27(2)14-16-28/h13-20,23-24,26H,3-12,21-22,25H2,1-2H3/q+1/b32-31+
InChIKeyDONZVKMSZKFBSB-QNEJGDQOSA-N
XLogP8.50
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 58.50
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-[6-(3-decylimidazol-3-ium-1-yl)hexoxy]phenyl]-(4-methylphenyl)diazene
CID 122205815
(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-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene?
The IUPAC name of (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene (CID 122205814) is (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene.
What is the SMILES notation for (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene?
The canonical SMILES for (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene is CCCCCCCC[n+]1ccn(CCCCCCOc2ccc(/N=N/c3ccc(C)cc3)cc2)c1.
What is the InChIKey of (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene?
The InChIKey is DONZVKMSZKFBSB-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H43N4O/c1-3-4-5-6-7-10-21-33-23-24-34(26-33)22-11-8-9-12-25-35-30-19-17-29(18-20-30)32-31-28-15-13-27(2)14-16-28/h13-20,23-24,26H,3-12,21-22,25H2,1-2H3/q+1/b32-31+.
What are the key properties of (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene?
(4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene has a molecular weight of 475.70 g/mol, XLogP of 8.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[6-(3-octylimidazol-3-ium-1-yl)hexoxy]phenyl]diazene is sourced from PubChem (CID 122205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).