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

C38H60Br2N4O2S2 — CID 10795566

IUPAC6-[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
SMILESCC(C)SC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1SC(C)C.[Br-].[Br-]
InChIInChI=1S/C38H60N4O2S2.2BrH/c1-29(2)45-37-33-21-13-11-19-31(33)35(43)39(37)23-17-27-41(5,6)25-15-9-10-16-26-42(7,8)28-18-24-40-36(44)32-20-12-14-22-34(32)38(40)46-30(3)4;;/h11-14,19-22,29-30,37-38H,9-10,15-18,23-28H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyFICWSVYJCXBNMG-UHFFFAOYSA-L
MW828.87 g/mol
LogP2.08
Rot. Bonds19

About 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

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 (PubChem CID 10795566) has the molecular formula C38H60Br2N4O2S2 and a molecular weight of 828.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID10795566
Molecular FormulaC38H60Br2N4O2S2
Molecular Weight828.87 g/mol
Exact Mass826.25
IUPAC Name6-[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
SMILESCC(C)SC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1SC(C)C.[Br-].[Br-]
InChIInChI=1S/C38H60N4O2S2.2BrH/c1-29(2)45-37-33-21-13-11-19-31(33)35(43)39(37)23-17-27-41(5,6)25-15-9-10-16-26-42(7,8)28-18-24-40-36(44)32-20-12-14-22-34(32)38(40)46-30(3)4;;/h11-14,19-22,29-30,37-38H,9-10,15-18,23-28H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyFICWSVYJCXBNMG-UHFFFAOYSA-L
XLogP2.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.87
LogP ≤ 52.08
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)SC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1SC(C)C.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is FICWSVYJCXBNMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H60N4O2S2.2BrH/c1-29(2)45-37-33-21-13-11-19-31(33)35(43)39(37)23-17-27-41(5,6)25-15-9-10-16-26-42(7,8)28-18-24-40-36(44)32-20-12-14-22-34(32)38(40)46-30(3)4;;/h11-14,19-22,29-30,37-38H,9-10,15-18,23-28H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 828.87 g/mol, XLogP of 2.08, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10795566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).