[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium

C26H40N4O2+2 — CID 136671804

IUPAC[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium
SMILESC/C(=N\CC/N=C(\C)c1cc(C[N+](C)(C)C)ccc1O)c1cc(C[N+](C)(C)C)ccc1O
InChIInChI=1S/C26H38N4O2/c1-19(23-15-21(9-11-25(23)31)17-29(3,4)5)27-13-14-28-20(2)24-16-22(10-12-26(24)32)18-30(6,7)8/h9-12,15-16H,13-14,17-18H2,1-8H3/p+2
InChIKeyIRNALHXLPOCVMS-UHFFFAOYSA-P
MW440.63 g/mol
LogP3.83
Rot. Bonds9

About [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium

[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium (PubChem CID 136671804) has the molecular formula C26H40N4O2+2 and a molecular weight of 440.63 g/mol. Its IUPAC name is [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium
PubChem CID136671804
Molecular FormulaC26H40N4O2+2
Molecular Weight440.63 g/mol
Exact Mass440.31
IUPAC Name[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium
SMILESC/C(=N\CC/N=C(\C)c1cc(C[N+](C)(C)C)ccc1O)c1cc(C[N+](C)(C)C)ccc1O
InChIInChI=1S/C26H38N4O2/c1-19(23-15-21(9-11-25(23)31)17-29(3,4)5)27-13-14-28-20(2)24-16-22(10-12-26(24)32)18-30(6,7)8/h9-12,15-16H,13-14,17-18H2,1-8H3/p+2
InChIKeyIRNALHXLPOCVMS-UHFFFAOYSA-P
XLogP3.83
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-[1-(2-hydroxy-5-nitrosophenyl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-4-nitrosophenol
CID 136723464
[4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl-methyl-dioctylazanium
CID 135475375
2-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methylphenol
CID 137181033
2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 136862719
4-hexyl-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 135698782
(3-chloro-4-methylphenyl)methyl-trimethylazanium
CID 14177568
4-[(dipropylamino)methyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 177487240
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
2-prop-1-en-2-yl-4-prop-2-enylphenol
CID 175301273
4-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenol
CID 137191057
2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 136980380
2-(N-decyl-C-methylcarbonimidoyl)phenol
CID 4600028

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium (CID 136671804) is [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium is C/C(=N\CC/N=C(\C)c1cc(C[N+](C)(C)C)ccc1O)c1cc(C[N+](C)(C)C)ccc1O.
What is the InChIKey of [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium?
The InChIKey is IRNALHXLPOCVMS-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H38N4O2/c1-19(23-15-21(9-11-25(23)31)17-29(3,4)5)27-13-14-28-20(2)24-16-22(10-12-26(24)32)18-30(6,7)8/h9-12,15-16H,13-14,17-18H2,1-8H3/p+2.
What are the key properties of [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium?
[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium has a molecular weight of 440.63 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 136671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).