3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C30H42Br2N6O4 — CID 10985388

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C30H42N6O4.2BrH/c1-35(2,21-11-17-33-27(37)23-13-7-8-14-24(23)28(33)38)19-9-5-6-10-20-36(3,4)22-12-18-34-29(39)25-26(30(34)40)32-16-15-31-25;;/h7-8,13-16H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyGKRYJGINNGBFGV-UHFFFAOYSA-L
MW710.51 g/mol
LogP-3.13
Rot. Bonds15

About 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10985388) has the molecular formula C30H42Br2N6O4 and a molecular weight of 710.51 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10985388
Molecular FormulaC30H42Br2N6O4
Molecular Weight710.51 g/mol
Exact Mass708.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C30H42N6O4.2BrH/c1-35(2,21-11-17-33-27(37)23-13-7-8-14-24(23)28(33)38)19-9-5-6-10-20-36(3,4)22-12-18-34-29(39)25-26(30(34)40)32-16-15-31-25;;/h7-8,13-16H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyGKRYJGINNGBFGV-UHFFFAOYSA-L
XLogP-3.13
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.51
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10985388) is 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is GKRYJGINNGBFGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N6O4.2BrH/c1-35(2,21-11-17-33-27(37)23-13-7-8-14-24(23)28(33)38)19-9-5-6-10-20-36(3,4)22-12-18-34-29(39)25-26(30(34)40)32-16-15-31-25;;/h7-8,13-16H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 710.51 g/mol, XLogP of -3.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10985388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).