[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium

C26H47N2O2+ — CID 135475375

IUPAC[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1ccc(O)c(/C(C)=N/O)c1
InChIInChI=1S/C26H46N2O2/c1-5-7-9-11-13-15-19-28(4,20-16-14-12-10-8-6-2)22-24-17-18-26(29)25(21-24)23(3)27-30/h17-18,21H,5-16,19-20,22H2,1-4H3,(H-,27,29,30)/p+1
InChIKeyFAKZIOXMCZWVAP-UHFFFAOYSA-O
MW419.67 g/mol
LogP7.26
Rot. Bonds17

About [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium

[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium (PubChem CID 135475375) has the molecular formula C26H47N2O2+ and a molecular weight of 419.67 g/mol. Its IUPAC name is [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium.

Molecular Properties

Compound Name[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium
PubChem CID135475375
Molecular FormulaC26H47N2O2+
Molecular Weight419.67 g/mol
Exact Mass419.36
IUPAC Name[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1ccc(O)c(/C(C)=N/O)c1
InChIInChI=1S/C26H46N2O2/c1-5-7-9-11-13-15-19-28(4,20-16-14-12-10-8-6-2)22-24-17-18-26(29)25(21-24)23(3)27-30/h17-18,21H,5-16,19-20,22H2,1-4H3,(H-,27,29,30)/p+1
InChIKeyFAKZIOXMCZWVAP-UHFFFAOYSA-O
XLogP7.26
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-hexyl-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 135698782
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
4-[(dipropylamino)methyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 177487240
[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium
CID 136671804
5-butyl-2-(N-hydroxy-C-methylcarbonimidoyl)phenol
CID 154396008
4-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenol
CID 137191057
benzyl-methyl-octadecyl-propylazanium
CID 158066807
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,4-diol
CID 135589061
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
CID 139996107
2,4-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 172651756

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium?
The IUPAC name of [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium (CID 135475375) is [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium.
What is the SMILES notation for [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium?
The canonical SMILES for [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)Cc1ccc(O)c(/C(C)=N/O)c1.
What is the InChIKey of [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium?
The InChIKey is FAKZIOXMCZWVAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N2O2/c1-5-7-9-11-13-15-19-28(4,20-16-14-12-10-8-6-2)22-24-17-18-26(29)25(21-24)23(3)27-30/h17-18,21H,5-16,19-20,22H2,1-4H3,(H-,27,29,30)/p+1.
What are the key properties of [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium?
[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium has a molecular weight of 419.67 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium is sourced from PubChem (CID 135475375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).