chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

C30H37ClN2O2RuS — CID 172764505

IUPACchlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C(NCCCC2CCCCC2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C30H37N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h3-4,7-10,15-22,25,29-31H,2,5-6,11-14,23H2,1H3;1H;/q-1;;+2/p-1
InChIKeyKNMNNHIJMVWEDG-UHFFFAOYSA-M
MW626.23 g/mol
LogP8.18
Rot. Bonds11

About chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (PubChem CID 172764505) has the molecular formula C30H37ClN2O2RuS and a molecular weight of 626.23 g/mol. Its IUPAC name is chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namechlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
PubChem CID172764505
Molecular FormulaC30H37ClN2O2RuS
Molecular Weight626.23 g/mol
Exact Mass626.13
IUPAC Namechlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C(NCCCC2CCCCC2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C30H37N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h3-4,7-10,15-22,25,29-31H,2,5-6,11-14,23H2,1H3;1H;/q-1;;+2/p-1
InChIKeyKNMNNHIJMVWEDG-UHFFFAOYSA-M
XLogP8.18
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.23
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)
CID 58249161
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
CID 153496191
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841386
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-methylsulfonylazanide
CID 171371308
N-(3-cyclopentylpropyl)-1-phenylbutan-1-amine
CID 106008352
[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
CID 155885036
CID 176507833
CID 176507833
3-cyclotetradecyl-N-propan-2-ylpropan-1-amine
CID 91804535

Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (CID 172764505) is chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C(NCCCC2CCCCC2)c2ccccc2)cc1.Cl[Ru+].
What is the InChIKey of chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is KNMNNHIJMVWEDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h3-4,7-10,15-22,25,29-31H,2,5-6,11-14,23H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 626.23 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 172764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).