[(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen

C76H100Cl2N4O5P2Ru2S+4 — CID 158160844

About [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen

[(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen (PubChem CID 158160844) has the molecular formula C76H100Cl2N4O5P2Ru2S+4 and a molecular weight of 1516.72 g/mol. Its IUPAC name is [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen.

Molecular Properties

• Compound Name: [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen
• PubChem CID: 158160844
• Molecular Formula: C76H100Cl2N4O5P2Ru2S+4
• Molecular Weight: 1516.72 g/mol
• Exact Mass: 1516.43
• IUPAC Name: [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen
• SMILES: C.COc1ccc(C([NH-])(c2[c-]cc(CO)cc2)[C@H](N)C(C)C)cc1.C[PH+](C)c1ccc2c(c1[C@H]1c3ccccc3CC[C@H]1[PH+](C)C)CCCC2.Cc1ccc(COCCN[C@H](c2ccccc2)[C@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+3].Cl[Ru+3].[CH3-].[H][H]
• InChI: InChI=1S/C31H33N2O3S.C24H32P2.C19H24N2O2.CH4.CH3.2ClH.2Ru.H2/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29;1-25(2)21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)26(3)4;1-13(2)18(20)19(21,15-6-4-14(12-22)5-7-15)16-8-10-17(23-3)11-9-16;;;;;;;/h3-20,30-32H,21-23H2,1-2H3;5,7,9,11,14,16,21,23H,6,8,10,12-13,15H2,1-4H3;4-6,8-11,13,18,21-22H,12,20H2,1-3H3;1H4;1H3;2*1H;;;1H/q-1;;-2;;-1;;;2*+4;/t30-,31-;21-,23+;18-,19?;;;;;;;/m111......./s1
• InChIKey: RVQSAYAQHHEGBL-BQVVBFPLSA-N
• XLogP: 18.21
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.72
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?

The IUPAC name of [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen (CID 158160844) is [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen.

What is the SMILES notation for [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?

The canonical SMILES for [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen is C.COc1ccc(C([NH-])(c2[c-]cc(CO)cc2)[C@H](N)C(C)C)cc1.C[PH+](C)c1ccc2c(c1[C@H]1c3ccccc3CC[C@H]1[PH+](C)C)CCCC2.Cc1ccc(COCCN[C@H](c2ccccc2)[C@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+3].Cl[Ru+3].[CH3-].[H][H].

What is the InChIKey of [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?

The InChIKey is RVQSAYAQHHEGBL-BQVVBFPLSA-N. The full InChI is InChI=1S/C31H33N2O3S.C24H32P2.C19H24N2O2.CH4.CH3.2ClH.2Ru.H2/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29;1-25(2)21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)26(3)4;1-13(2)18(20)19(21,15-6-4-14(12-22)5-7-15)16-8-10-17(23-3)11-9-16;;;;;;;/h3-20,30-32H,21-23H2,1-2H3;5,7,9,11,14,16,21,23H,6,8,10,12-13,15H2,1-4H3;4-6,8-11,13,18,21-22H,12,20H2,1-3H3;1H4;1H3;2*1H;;;1H/q-1;;-2;;-1;;;2*+4;/t30-,31-;21-,23+;18-,19?;;;;;;;/m111......./s1.

What are the key properties of [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?

[(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen has a molecular weight of 1516.72 g/mol, XLogP of 18.21, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-[(1R,2R)-2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;methane;[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen is sourced from PubChem (CID 158160844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).