N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide

C48H71N3O4 — CID 89282038

IUPACN-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccc(CC)cc1)c1ccc(OCC(CC)CCCC)cc1OCC(CC)CCCC)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C48H71N3O4/c1-9-16-19-37(13-5)32-53-41-26-28-43(45(52)30-41)35(8)50-48(51-47(49)40-24-22-36(12-4)23-25-40)44-29-27-42(54-33-38(14-6)20-17-10-2)31-46(44)55-34-39(15-7)21-18-11-3/h22-31,37-39,52H,8-21,32-34H2,1-7H3,(H2,49,50,51)
InChIKeyVBBDWWBJJPWOTE-UHFFFAOYSA-N
MW754.11 g/mol
LogP12.56
Rot. Bonds26

About N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide

N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide (PubChem CID 89282038) has the molecular formula C48H71N3O4 and a molecular weight of 754.11 g/mol. Its IUPAC name is N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide
PubChem CID89282038
Molecular FormulaC48H71N3O4
Molecular Weight754.11 g/mol
Exact Mass753.54
IUPAC NameN-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccc(CC)cc1)c1ccc(OCC(CC)CCCC)cc1OCC(CC)CCCC)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C48H71N3O4/c1-9-16-19-37(13-5)32-53-41-26-28-43(45(52)30-41)35(8)50-48(51-47(49)40-24-22-36(12-4)23-25-40)44-29-27-42(54-33-38(14-6)20-17-10-2)31-46(44)55-34-39(15-7)21-18-11-3/h22-31,37-39,52H,8-21,32-34H2,1-7H3,(H2,49,50,51)
InChIKeyVBBDWWBJJPWOTE-UHFFFAOYSA-N
XLogP12.56
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.11
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide
CID 136638093
4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide
CID 143243596
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
CID 81303744
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 76917560
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762
4-bromo-2-(2-ethylhexoxy)benzenecarboximidamide
CID 114904815

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide (CID 89282038) is N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccc(CC)cc1)c1ccc(OCC(CC)CCCC)cc1OCC(CC)CCCC)c1ccc(OCC(CC)CCCC)cc1O.
What is the InChIKey of N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide?
The InChIKey is VBBDWWBJJPWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71N3O4/c1-9-16-19-37(13-5)32-53-41-26-28-43(45(52)30-41)35(8)50-48(51-47(49)40-24-22-36(12-4)23-25-40)44-29-27-42(54-33-38(14-6)20-17-10-2)31-46(44)55-34-39(15-7)21-18-11-3/h22-31,37-39,52H,8-21,32-34H2,1-7H3,(H2,49,50,51).
What are the key properties of N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide?
N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide has a molecular weight of 754.11 g/mol, XLogP of 12.56, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 89282038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).