[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium

C22H30N2O2 — CID 71400436

IUPAC[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
SMILESCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C22H30N2O2/c1-4-6-7-16-26-22-14-10-20(11-15-22)23-24(25)21-12-8-19(9-13-21)17-18(3)5-2/h8-15,18H,4-7,16-17H2,1-3H3/b24-23-
InChIKeyJAIPSXHDAHUUOA-VHXPQNKSSA-N
MW354.49 g/mol
LogP6.77
Rot. Bonds10

About [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium

[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium (PubChem CID 71400436) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium.

Molecular Properties

Compound Name[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
PubChem CID71400436
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
SMILESCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C22H30N2O2/c1-4-6-7-16-26-22-14-10-20(11-15-22)23-24(25)21-12-8-19(9-13-21)17-18(3)5-2/h8-15,18H,4-7,16-17H2,1-3H3/b24-23-
InChIKeyJAIPSXHDAHUUOA-VHXPQNKSSA-N
XLogP6.77
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.77
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
CID 71390246
oxido-(4-tetradecoxyphenyl)-(4-tetradecoxyphenyl)iminoazanium
CID 177416222
(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
CID 86056798
(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177449528
(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177455412
(4-butylphenyl)-(4-ethoxyphenyl)imino-oxidoazanium
CID 21449610
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-methylphenyl)-(4-nonylphenyl)imino-oxidoazanium
CID 12609942
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium?
The IUPAC name of [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium (CID 71400436) is [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium.
What is the SMILES notation for [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium?
The canonical SMILES for [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium is CCCCCOc1ccc(/N=[N+](\[O-])c2ccc(CC(C)CC)cc2)cc1.
What is the InChIKey of [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium?
The InChIKey is JAIPSXHDAHUUOA-VHXPQNKSSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-6-7-16-26-22-14-10-20(11-15-22)23-24(25)21-12-8-19(9-13-21)17-18(3)5-2/h8-15,18H,4-7,16-17H2,1-3H3/b24-23-.
What are the key properties of [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium?
[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium has a molecular weight of 354.49 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium is sourced from PubChem (CID 71400436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).