1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)

C44H34N6O6 — CID 142705580

IUPAC1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)
SMILES[H]/N=C(\[O-])c1c(C(=O)[O-])c2c(C(=O)[O-])ccc3c4cccc5cccc(c(c1/C([O-])=N/[H])c23)c54.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C24H14N2O6.4C5H5N/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;4*1-2-4-6-5-3-1/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);4*1-5H
InChIKeyCHMDYQYWWFKHBZ-UHFFFAOYSA-N
MW742.79 g/mol
LogP1.84
Rot. Bonds4

About 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)

1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium) (PubChem CID 142705580) has the molecular formula C44H34N6O6 and a molecular weight of 742.79 g/mol. Its IUPAC name is 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium).

Molecular Properties

Compound Name1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)
PubChem CID142705580
Molecular FormulaC44H34N6O6
Molecular Weight742.79 g/mol
Exact Mass742.25
IUPAC Name1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)
SMILES[H]/N=C(\[O-])c1c(C(=O)[O-])c2c(C(=O)[O-])ccc3c4cccc5cccc(c(c1/C([O-])=N/[H])c23)c54.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C24H14N2O6.4C5H5N/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;4*1-2-4-6-5-3-1/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);4*1-5H
InChIKeyCHMDYQYWWFKHBZ-UHFFFAOYSA-N
XLogP1.84
TPSA230.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.79
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)?
The IUPAC name of 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium) (CID 142705580) is 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium).
What is the SMILES notation for 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)?
The canonical SMILES for 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium) is [H]/N=C(\[O-])c1c(C(=O)[O-])c2c(C(=O)[O-])ccc3c4cccc5cccc(c(c1/C([O-])=N/[H])c23)c54.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.
What is the InChIKey of 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)?
The InChIKey is CHMDYQYWWFKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O6.4C5H5N/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;4*1-2-4-6-5-3-1/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);4*1-5H.
What are the key properties of 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)?
1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium) has a molecular weight of 742.79 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium) is sourced from PubChem (CID 142705580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).