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

C34H52N4O4+2 — CID 10818794

IUPAC3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC
InChIInChI=1S/C34H52N4O4/c1-37(2,25-15-21-35-31(39)27-17-9-11-19-29(27)33(35)41-5)23-13-7-8-14-24-38(3,4)26-16-22-36-32(40)28-18-10-12-20-30(28)34(36)42-6/h9-12,17-20,33-34H,7-8,13-16,21-26H2,1-6H3/q+2
InChIKeyHDNZNYXLRFEGAS-UHFFFAOYSA-N
MW580.81 g/mol
LogP5.08
Rot. Bonds17

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

3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 10818794) has the molecular formula C34H52N4O4+2 and a molecular weight of 580.81 g/mol. Its IUPAC name is 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
PubChem CID10818794
Molecular FormulaC34H52N4O4+2
Molecular Weight580.81 g/mol
Exact Mass580.40
IUPAC Name3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC
InChIInChI=1S/C34H52N4O4/c1-37(2,25-15-21-35-31(39)27-17-9-11-19-29(27)33(35)41-5)23-13-7-8-14-24-38(3,4)26-16-22-36-32(40)28-18-10-12-20-30(28)34(36)42-6/h9-12,17-20,33-34H,7-8,13-16,21-26H2,1-6H3/q+2
InChIKeyHDNZNYXLRFEGAS-UHFFFAOYSA-N
XLogP5.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.08
H-Bond Donors ≤ 50
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-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The IUPAC name of 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (CID 10818794) is 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is COC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC.
What is the InChIKey of 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The InChIKey is HDNZNYXLRFEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-37(2,25-15-21-35-31(39)27-17-9-11-19-29(27)33(35)41-5)23-13-7-8-14-24-38(3,4)26-16-22-36-32(40)28-18-10-12-20-30(28)34(36)42-6/h9-12,17-20,33-34H,7-8,13-16,21-26H2,1-6H3/q+2.
What are the key properties of 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 580.81 g/mol, XLogP of 5.08, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 10818794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).