carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

C31H36ClN2O3RuS+ — CID 153496191

About carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (PubChem CID 153496191) has the molecular formula C31H36ClN2O3RuS+ and a molecular weight of 653.23 g/mol. Its IUPAC name is carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

• Compound Name: carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
• PubChem CID: 153496191
• Molecular Formula: C31H36ClN2O3RuS+
• Molecular Weight: 653.23 g/mol
• Exact Mass: 653.12
• IUPAC Name: carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
• SMILES: Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C(NCCOCC2=CC=CCC2)c2ccccc2)cc1.Cl[Ru+3].[CH3-]
• InChI: InChI=1S/C30H33N2O3S.CH3.ClH.Ru/c1-24-17-19-28(20-18-24)36(33,34)32-30(27-15-9-4-10-16-27)29(26-13-7-3-8-14-26)31-21-22-35-23-25-11-5-2-6-12-25;;;/h2-5,7-11,13-20,29-31H,6,12,21-23H2,1H3;1H3;1H;/q2*-1;;+4/p-1
• InChIKey: UYNKUXAYZXQYIL-UHFFFAOYSA-M
• XLogP: 7.56
• TPSA: 69.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.23
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?

The IUPAC name of carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (CID 153496191) is carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.

What is the SMILES notation for carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?

The canonical SMILES for carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C(NCCOCC2=CC=CCC2)c2ccccc2)cc1.Cl[Ru+3].[CH3-].

What is the InChIKey of carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?

The InChIKey is UYNKUXAYZXQYIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N2O3S.CH3.ClH.Ru/c1-24-17-19-28(20-18-24)36(33,34)32-30(27-15-9-4-10-16-27)29(26-13-7-3-8-14-26)31-21-22-35-23-25-11-5-2-6-12-25;;;/h2-5,7-11,13-20,29-31H,6,12,21-23H2,1H3;1H3;1H;/q2*-1;;+4/p-1.

What are the key properties of carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?

carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 653.23 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 153496191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).