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

C32H48N4O4+2 — CID 10747380

IUPAC3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C32H48N4O4/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/q+2
InChIKeyONHXBBTWZOFQBW-UHFFFAOYSA-N
MW552.76 g/mol
LogP3.77
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

3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 10747380) has the molecular formula C32H48N4O4+2 and a molecular weight of 552.76 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.

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
PubChem CID10747380
Molecular FormulaC32H48N4O4+2
Molecular Weight552.76 g/mol
Exact Mass552.37
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
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C32H48N4O4/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/q+2
InChIKeyONHXBBTWZOFQBW-UHFFFAOYSA-N
XLogP3.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.76
LogP ≤ 53.77
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?
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 (CID 10747380) 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.
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?
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 is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O.
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?
The InChIKey is ONHXBBTWZOFQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O4/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/q+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?
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 552.76 g/mol, XLogP of 3.77, 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 is sourced from PubChem (CID 10747380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).