[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone

C23H35ClN2OPRu+2 — CID 140812818

IUPAC[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone
SMILESCC(C)(C)[PH+](Cc1cccc(CNCc2ccccc2)n1)C(C)(C)C.Cl[Ru+2].[CH-]=O
InChIInChI=1S/C22H33N2P.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-20-14-10-13-19(24-20)16-23-15-18-11-8-7-9-12-18;1-2;;/h7-14,23H,15-17H2,1-6H3;1H;1H;/q;-1;;+3
InChIKeyICGDIXXQAIZOLZ-UHFFFAOYSA-N
MW523.04 g/mol
LogP6.10
Rot. Bonds6

About [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone

[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone (PubChem CID 140812818) has the molecular formula C23H35ClN2OPRu+2 and a molecular weight of 523.04 g/mol. Its IUPAC name is [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone.

Molecular Properties

Compound Name[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone
PubChem CID140812818
Molecular FormulaC23H35ClN2OPRu+2
Molecular Weight523.04 g/mol
Exact Mass523.12
IUPAC Name[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone
SMILESCC(C)(C)[PH+](Cc1cccc(CNCc2ccccc2)n1)C(C)(C)C.Cl[Ru+2].[CH-]=O
InChIInChI=1S/C22H33N2P.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-20-14-10-13-19(24-20)16-23-15-18-11-8-7-9-12-18;1-2;;/h7-14,23H,15-17H2,1-6H3;1H;1H;/q;-1;;+3
InChIKeyICGDIXXQAIZOLZ-UHFFFAOYSA-N
XLogP6.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[(benzylamino)methyl]-2-pyridinyl]methyl]-1-phenylmethanamine
CID 11639693
chloro(hydrido)ruthenium(2+);ditert-butyl-[[6-(diethylaminomethyl)-2-pyridinyl]methyl]phosphanium;methane;methanone
CID 162272580
N-[[6-(3,3-dimethylbutyl)-2-pyridinyl]methyl]-1-phenylmethanamine
CID 131974262
carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
CID 159421006
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-N-ethyl-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]aniline
CID 78894850
N-[(2-ethylpyrimidin-4-yl)methyl]-1-phenylmethanamine
CID 46785098
N-[[6-(ethylaminomethyl)-2-pyridinyl]methyl]ethanamine
CID 11566567
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
1-(3-chlorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60962175

Frequently Asked Questions

What is the IUPAC name of [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone?
The IUPAC name of [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone (CID 140812818) is [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone.
What is the SMILES notation for [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone?
The canonical SMILES for [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone is CC(C)(C)[PH+](Cc1cccc(CNCc2ccccc2)n1)C(C)(C)C.Cl[Ru+2].[CH-]=O.
What is the InChIKey of [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone?
The InChIKey is ICGDIXXQAIZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2P.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-20-14-10-13-19(24-20)16-23-15-18-11-8-7-9-12-18;1-2;;/h7-14,23H,15-17H2,1-6H3;1H;1H;/q;-1;;+3.
What are the key properties of [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone?
[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone has a molecular weight of 523.04 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone is sourced from PubChem (CID 140812818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).