carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)

C32H39N2O2RuS+ — CID 58249161

IUPACcarbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)
SMILESCc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](NCCCC2C=CC=CC2)c2ccccc2)cc1.[CH3-].[CH3-].[Ru+4]
InChIInChI=1S/C30H33N2O2S.2CH3.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;;;/h2-10,12,15-22,25,29-31H,11,13-14,23H2,1H3;2*1H3;/q3*-1;+4/t25?,29-,30-;;;/m1.../s1
InChIKeyOCFPAGNBSDWVMF-WXGIJGESSA-N
MW616.81 g/mol
LogP7.94
Rot. Bonds11

About carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)

carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+) (PubChem CID 58249161) has the molecular formula C32H39N2O2RuS+ and a molecular weight of 616.81 g/mol. Its IUPAC name is carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+).

Molecular Properties

Compound Namecarbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)
PubChem CID58249161
Molecular FormulaC32H39N2O2RuS+
Molecular Weight616.81 g/mol
Exact Mass617.18
IUPAC Namecarbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)
SMILESCc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](NCCCC2C=CC=CC2)c2ccccc2)cc1.[CH3-].[CH3-].[Ru+4]
InChIInChI=1S/C30H33N2O2S.2CH3.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;;;/h2-10,12,15-22,25,29-31H,11,13-14,23H2,1H3;2*1H3;/q3*-1;+4/t25?,29-,30-;;;/m1.../s1
InChIKeyOCFPAGNBSDWVMF-WXGIJGESSA-N
XLogP7.94
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chlororuthenium(1+);[2-(3-cyclohexylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
CID 172764505
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
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
pentakis((2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide);carbanide;methane;pentakis(1-methyl-4-propan-2-ylbenzene);pentakis(pyridine);pentakis(ruthenium(4+))
CID 158958137
cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
CID 174450649
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate
CID 160907983
CID 176507833
CID 176507833
(2-azanidyl-1,2-diphenylethyl)-(4-fluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841387

Frequently Asked Questions

What is the IUPAC name of carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)?
The IUPAC name of carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+) (CID 58249161) is carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+).
What is the SMILES notation for carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)?
The canonical SMILES for carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+) is Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](NCCCC2C=CC=CC2)c2ccccc2)cc1.[CH3-].[CH3-].[Ru+4].
What is the InChIKey of carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)?
The InChIKey is OCFPAGNBSDWVMF-WXGIJGESSA-N. The full InChI is InChI=1S/C30H33N2O2S.2CH3.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;;;/h2-10,12,15-22,25,29-31H,11,13-14,23H2,1H3;2*1H3;/q3*-1;+4/t25?,29-,30-;;;/m1.../s1.
What are the key properties of carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+)?
carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+) has a molecular weight of 616.81 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[(1R,2R)-2-(3-cyclohexa-2,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(4+) is sourced from PubChem (CID 58249161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).