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

C85H128Cl2N4O5P2Ru2S+4 — CID 158901164

IUPAC[2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen
SMILESC.C.CC.CC.CC.CC.COc1ccc(C([NH-])(c2[c-]cc(CO)cc2)C(N)C(C)C)cc1.C[PH+](C)c1ccc2c(c1C1c3ccccc3CCC1[PH+](C)C)CCCC2.Cc1ccc(COCCNC(c2ccccc2)C([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+3].Cl[Ru+3].[CH3-].[H][H]
InChIInChI=1S/C31H33N2O3S.C24H32P2.C19H24N2O2.4C2H6.2CH4.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;4*1-2;;;;;;;;/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;4*1-2H3;2*1H4;1H3;2*1H;;;1H/q-1;;-2;;;;;;;-1;;;2*+4;
InChIKeyOYDVSGOZAGMWAF-UHFFFAOYSA-N
MW1653.04 g/mol
LogP22.95
Rot. Bonds21

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

[2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen (PubChem CID 158901164) has the molecular formula C85H128Cl2N4O5P2Ru2S+4 and a molecular weight of 1653.04 g/mol. Its IUPAC name is [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen.

Molecular Properties

Compound Name[2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen
PubChem CID158901164
Molecular FormulaC85H128Cl2N4O5P2Ru2S+4
Molecular Weight1653.04 g/mol
Exact Mass1652.65
IUPAC Name[2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen
SMILESC.C.CC.CC.CC.CC.COc1ccc(C([NH-])(c2[c-]cc(CO)cc2)C(N)C(C)C)cc1.C[PH+](C)c1ccc2c(c1C1c3ccccc3CCC1[PH+](C)C)CCCC2.Cc1ccc(COCCNC(c2ccccc2)C([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+3].Cl[Ru+3].[CH3-].[H][H]
InChIInChI=1S/C31H33N2O3S.C24H32P2.C19H24N2O2.4C2H6.2CH4.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;4*1-2;;;;;;;;/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;4*1-2H3;2*1H4;1H3;2*1H;;;1H/q-1;;-2;;;;;;;-1;;;2*+4;
InChIKeyOYDVSGOZAGMWAF-UHFFFAOYSA-N
XLogP22.95
TPSA148.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001653.04
LogP ≤ 522.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?
The IUPAC name of [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen (CID 158901164) is [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen.
What is the SMILES notation for [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?
The canonical SMILES for [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen is C.C.CC.CC.CC.CC.COc1ccc(C([NH-])(c2[c-]cc(CO)cc2)C(N)C(C)C)cc1.C[PH+](C)c1ccc2c(c1C1c3ccccc3CCC1[PH+](C)C)CCCC2.Cc1ccc(COCCNC(c2ccccc2)C([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+3].Cl[Ru+3].[CH3-].[H][H].
What is the InChIKey of [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?
The InChIKey is OYDVSGOZAGMWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O3S.C24H32P2.C19H24N2O2.4C2H6.2CH4.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;4*1-2;;;;;;;;/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;4*1-2H3;2*1H4;1H3;2*1H;;;1H/q-1;;-2;;;;;;;-1;;;2*+4;.
What are the key properties of [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen?
[2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen has a molecular weight of 1653.04 g/mol, XLogP of 22.95, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[4-(hydroxymethyl)benzene-6-id-1-yl]-1-(4-methoxyphenyl)-3-methylbutyl]azanide;carbanide;bis(chlororuthenium(3+));[1-(2-dimethylphosphaniumyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-dimethylphosphanium;ethane;methane;[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;molecular hydrogen is sourced from PubChem (CID 158901164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).