1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide

C24H36BrN3O3S — CID 154996682

About 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide

1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide (PubChem CID 154996682) has the molecular formula C24H36BrN3O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide.

Molecular Properties

• Compound Name: 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide
• PubChem CID: 154996682
• Molecular Formula: C24H36BrN3O3S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide
• SMILES: CC[N+]1(CC)CCCC1(C)C=CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[Br-]
• InChI: InChI=1S/C24H35N3O3S.BrH/c1-4-27(5-2)15-8-13-24(27,3)14-16-31(29,30)26-23(28)25-22-20-11-6-9-18(20)17-19-10-7-12-21(19)22;/h14,16-17H,4-13,15H2,1-3H3,(H-,25,26,28);1H
• InChIKey: ODCRBOKHJUZMFO-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide?

The IUPAC name of 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide (CID 154996682) is 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide.

What is the SMILES notation for 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide?

The canonical SMILES for 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide is CC[N+]1(CC)CCCC1(C)C=CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[Br-].

What is the InChIKey of 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide?

The InChIKey is ODCRBOKHJUZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S.BrH/c1-4-27(5-2)15-8-13-24(27,3)14-16-31(29,30)26-23(28)25-22-20-11-6-9-18(20)17-19-10-7-12-21(19)22;/h14,16-17H,4-13,15H2,1-3H3,(H-,25,26,28);1H.

What are the key properties of 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide?

1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide has a molecular weight of 526.54 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide is sourced from PubChem (CID 154996682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).