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

C34H52Br2N4O4 — CID 10818793

IUPAC3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC.[Br-].[Br-]
InChIInChI=1S/C34H52N4O4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyLWSQILNPTWMAHA-UHFFFAOYSA-L
MW740.62 g/mol
LogP-0.91
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 dibromide

3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10818793) has the molecular formula C34H52Br2N4O4 and a molecular weight of 740.62 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 dibromide.

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 dibromide
PubChem CID10818793
Molecular FormulaC34H52Br2N4O4
Molecular Weight740.62 g/mol
Exact Mass738.24
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 dibromide
SMILESCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC.[Br-].[Br-]
InChIInChI=1S/C34H52N4O4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyLWSQILNPTWMAHA-UHFFFAOYSA-L
XLogP-0.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.62
LogP ≤ 5-0.91
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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Related Compounds

6-[dimethyl-[3-(3-oxo-1-propan-2-ylsulfanyl-1H-isoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(3-oxo-1-propan-2-ylsulfanyl-1H-isoindol-2-yl)propyl]azanium dibromide
CID 10795566
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 101050666
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
CID 45048265
3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
CID 135011203

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 dibromide?
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 dibromide (CID 10818793) 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 dibromide.
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 dibromide?
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 dibromide is COC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC.[Br-].[Br-].
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 dibromide?
The InChIKey is LWSQILNPTWMAHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H52N4O4.2BrH/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;2*1H/q+2;;/p-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 dibromide?
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 740.62 g/mol, XLogP of -0.91, 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 dibromide is sourced from PubChem (CID 10818793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).