carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene

C34H46ClNORu — CID 167496238

About carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene

carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene (PubChem CID 167496238) has the molecular formula C34H46ClNORu and a molecular weight of 621.27 g/mol. Its IUPAC name is carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene.

Molecular Properties

• Compound Name: carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene
• PubChem CID: 167496238
• Molecular Formula: C34H46ClNORu
• Molecular Weight: 621.27 g/mol
• Exact Mass: 621.23
• IUPAC Name: carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene
• SMILES: CCc1cccc(CC)c1N1[CH-][C@](C)(c2ccccc2)CC1(C)C.Cl[Ru+3].[CH2-]c1ccccc1OC(C)C.[CH3-]
• InChI: InChI=1S/C23H30N.C10H13O.CH3.ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-15,17H,6-7,16H2,1-5H3;4-8H,3H2,1-2H3;1H3;1H;/q3*-1;;+4/p-1/t23-;;;;/m1..../s1
• InChIKey: JXGGFYRROMLXMF-SKROYXCESA-M
• XLogP: 9.71
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.27
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene?

The IUPAC name of carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene (CID 167496238) is carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene.

What is the SMILES notation for carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene?

The canonical SMILES for carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene is CCc1cccc(CC)c1N1[CH-][C@](C)(c2ccccc2)CC1(C)C.Cl[Ru+3].[CH2-]c1ccccc1OC(C)C.[CH3-].

What is the InChIKey of carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene?

The InChIKey is JXGGFYRROMLXMF-SKROYXCESA-M. The full InChI is InChI=1S/C23H30N.C10H13O.CH3.ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-15,17H,6-7,16H2,1-5H3;4-8H,3H2,1-2H3;1H3;1H;/q3*-1;;+4/p-1/t23-;;;;/m1..../s1.

What are the key properties of carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene?

carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene has a molecular weight of 621.27 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene is sourced from PubChem (CID 167496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).