2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione

C33H28N6O6+2 — CID 10259588

IUPAC2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N\OCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C33H28N6O6/c40-30-26-6-1-2-7-27(26)31(41)38(30)22-44-34-20-24-10-16-36(17-11-24)14-5-15-37-18-12-25(13-19-37)21-35-45-23-39-32(42)28-8-3-4-9-29(28)33(39)43/h1-4,6-13,16-21H,5,14-15,22-23H2/q+2/b34-20-,35-21-
InChIKeyOLTRDACQFPTOSK-XCUVAWFXSA-N
MW604.62 g/mol
LogP2.56
Rot. Bonds12

About 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione

2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione (PubChem CID 10259588) has the molecular formula C33H28N6O6+2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione
PubChem CID10259588
Molecular FormulaC33H28N6O6+2
Molecular Weight604.62 g/mol
Exact Mass604.21
IUPAC Name2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N\OCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C33H28N6O6/c40-30-26-6-1-2-7-27(26)31(41)38(30)22-44-34-20-24-10-16-36(17-11-24)14-5-15-37-18-12-25(13-19-37)21-35-45-23-39-32(42)28-8-3-4-9-29(28)33(39)43/h1-4,6-13,16-21H,5,14-15,22-23H2/q+2/b34-20-,35-21-
InChIKeyOLTRDACQFPTOSK-XCUVAWFXSA-N
XLogP2.56
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 52.56
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione (CID 10259588) is 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N\OCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione?
The InChIKey is OLTRDACQFPTOSK-XCUVAWFXSA-N. The full InChI is InChI=1S/C33H28N6O6/c40-30-26-6-1-2-7-27(26)31(41)38(30)22-44-34-20-24-10-16-36(17-11-24)14-5-15-37-18-12-25(13-19-37)21-35-45-23-39-32(42)28-8-3-4-9-29(28)33(39)43/h1-4,6-13,16-21H,5,14-15,22-23H2/q+2/b34-20-,35-21-.
What are the key properties of 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione?
2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione has a molecular weight of 604.62 g/mol, XLogP of 2.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione is sourced from PubChem (CID 10259588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).