(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine

C33H38N4O6+2 — CID 11445592

IUPAC(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
SMILESCOc1ccc(OC)c(CO/N=C/c2cc[n+](CCC[n+]3ccc(/C=N/OCc4cc(OC)ccc4OC)cc3)cc2)c1
InChIInChI=1S/C33H38N4O6/c1-38-30-6-8-32(40-3)28(20-30)24-42-34-22-26-10-16-36(17-11-26)14-5-15-37-18-12-27(13-19-37)23-35-43-25-29-21-31(39-2)7-9-33(29)41-4/h6-13,16-23H,5,14-15,24-25H2,1-4H3/q+2/b34-22+,35-23+
InChIKeyNBUUEDMBRMLGPG-RSVUCGLWSA-N
MW586.69 g/mol
LogP4.49
Rot. Bonds16

About (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine

(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine (PubChem CID 11445592) has the molecular formula C33H38N4O6+2 and a molecular weight of 586.69 g/mol. Its IUPAC name is (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
PubChem CID11445592
Molecular FormulaC33H38N4O6+2
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
SMILESCOc1ccc(OC)c(CO/N=C/c2cc[n+](CCC[n+]3ccc(/C=N/OCc4cc(OC)ccc4OC)cc3)cc2)c1
InChIInChI=1S/C33H38N4O6/c1-38-30-6-8-32(40-3)28(20-30)24-42-34-22-26-10-16-36(17-11-26)14-5-15-37-18-12-27(13-19-37)23-35-43-25-29-21-31(39-2)7-9-33(29)41-4/h6-13,16-23H,5,14-15,24-25H2,1-4H3/q+2/b34-22+,35-23+
InChIKeyNBUUEDMBRMLGPG-RSVUCGLWSA-N
XLogP4.49
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
CID 11193273
1-[3-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]oxymethyl]-4-methoxyphenyl]ethanone
CID 9355424
(Z)-N-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-1-(4-ethylphenyl)methanimine
CID 9371367
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
CID 10883544
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886
2-[2-[2-[2-[(2,5-dimethoxyphenyl)methoxy]ethoxy]ethoxy]ethoxymethyl]-1,4-dimethoxybenzene
CID 15109386
(Z)-1-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 9353919
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline
CID 140695984
2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol
CID 23757789

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?
The IUPAC name of (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine (CID 11445592) is (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine is COc1ccc(OC)c(CO/N=C/c2cc[n+](CCC[n+]3ccc(/C=N/OCc4cc(OC)ccc4OC)cc3)cc2)c1.
What is the InChIKey of (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?
The InChIKey is NBUUEDMBRMLGPG-RSVUCGLWSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-38-30-6-8-32(40-3)28(20-30)24-42-34-22-26-10-16-36(17-11-26)14-5-15-37-18-12-27(13-19-37)23-35-43-25-29-21-31(39-2)7-9-33(29)41-4/h6-13,16-23H,5,14-15,24-25H2,1-4H3/q+2/b34-22+,35-23+.
What are the key properties of (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?
(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine has a molecular weight of 586.69 g/mol, XLogP of 4.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine is sourced from PubChem (CID 11445592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).