3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C32H48Br2N4O4 — CID 10747379

IUPAC3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O.[Br-].[Br-]
InChIInChI=1S/C32H48N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18,29,31,37,39H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNCYSXGOIWDSAPX-UHFFFAOYSA-L
MW712.57 g/mol
LogP-2.22
Rot. Bonds15

About 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10747379) has the molecular formula C32H48Br2N4O4 and a molecular weight of 712.57 g/mol. Its IUPAC name is 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10747379
Molecular FormulaC32H48Br2N4O4
Molecular Weight712.57 g/mol
Exact Mass710.20
IUPAC Name3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O.[Br-].[Br-]
InChIInChI=1S/C32H48N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18,29,31,37,39H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNCYSXGOIWDSAPX-UHFFFAOYSA-L
XLogP-2.22
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.57
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10747379) is 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O.[Br-].[Br-].
What is the InChIKey of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is NCYSXGOIWDSAPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H48N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18,29,31,37,39H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 712.57 g/mol, XLogP of -2.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).