[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium

C28H44N3O+ — CID 132505765

IUPAC[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C28H44N3O/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-21-19-27(20-22-28)30-29-26-17-15-25(16-18-26)24-31(2,3)4/h15-22H,5-14,23-24H2,1-4H3/q+1/b30-29+
InChIKeyBYKQBBJQBZRKAF-QVIHXGFCSA-N
MW438.68 g/mol
LogP8.61
Rot. Bonds16

About [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium

[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium (PubChem CID 132505765) has the molecular formula C28H44N3O+ and a molecular weight of 438.68 g/mol. Its IUPAC name is [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
PubChem CID132505765
Molecular FormulaC28H44N3O+
Molecular Weight438.68 g/mol
Exact Mass438.35
IUPAC Name[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C28H44N3O/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-21-19-27(20-22-28)30-29-26-17-15-25(16-18-26)24-31(2,3)4/h15-22H,5-14,23-24H2,1-4H3/q+1/b30-29+
InChIKeyBYKQBBJQBZRKAF-QVIHXGFCSA-N
XLogP8.61
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336

Frequently Asked Questions

What is the IUPAC name of [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium (CID 132505765) is [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium is CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C[N+](C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium?
The InChIKey is BYKQBBJQBZRKAF-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H44N3O/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-21-19-27(20-22-28)30-29-26-17-15-25(16-18-26)24-31(2,3)4/h15-22H,5-14,23-24H2,1-4H3/q+1/b30-29+.
What are the key properties of [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium?
[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium has a molecular weight of 438.68 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 132505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).