bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate

C169H218N24O24Ru3S6+4 — CID 176531084

IUPACbis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate
SMILESCCCCCC[N+](CC)(CC)CC.CCCCCC[N+](CC)(CC)CC.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.C[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C27H20N4O8.2C19H34N.2C13H22N.4C12H8N2O4.2C12H28N.6CNS.3Ru/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2;2*1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;4*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*1-5-9-10-11-12-13(6-2,7-3)8-4;6*2-1-3;;;/h3-14H,15H2,1-2H3;2*10-14H,4-9,15-18H2,1-3H3;2*7-11H,4-6,12H2,1-3H3;4*1-6H,(H,15,16)(H,17,18);2*5-12H2,1-4H3;;;;;;;;;/q;4*+1;;;;;2*+1;6*-1;3*+2/p-2
InChIKeyJKZAXVOPKVXBPE-UHFFFAOYSA-L
MW3465.36 g/mol
LogP26.46
Rot. Bonds68

About bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate

bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate (PubChem CID 176531084) has the molecular formula C169H218N24O24Ru3S6+4 and a molecular weight of 3465.36 g/mol. Its IUPAC name is bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate.

Molecular Properties

Compound Namebis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate
PubChem CID176531084
Molecular FormulaC169H218N24O24Ru3S6+4
Molecular Weight3465.36 g/mol
Exact Mass3465.20
IUPAC Namebis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate
SMILESCCCCCC[N+](CC)(CC)CC.CCCCCC[N+](CC)(CC)CC.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.C[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C27H20N4O8.2C19H34N.2C13H22N.4C12H8N2O4.2C12H28N.6CNS.3Ru/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2;2*1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;4*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*1-5-9-10-11-12-13(6-2,7-3)8-4;6*2-1-3;;;/h3-14H,15H2,1-2H3;2*10-14H,4-9,15-18H2,1-3H3;2*7-11H,4-6,12H2,1-3H3;4*1-6H,(H,15,16)(H,17,18);2*5-12H2,1-4H3;;;;;;;;;/q;4*+1;;;;;2*+1;6*-1;3*+2/p-2
InChIKeyJKZAXVOPKVXBPE-UHFFFAOYSA-L
XLogP26.46
TPSA717.02 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds68
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003465.36
LogP ≤ 526.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate with MolForge

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Related Compounds

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
benzyl-butyl-didodecylazanium
CID 156729719
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl(triheptyl)azanium bromide
CID 88807131

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate?
The IUPAC name of bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate (CID 176531084) is bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate.
What is the SMILES notation for bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate?
The canonical SMILES for bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate is CCCCCC[N+](CC)(CC)CC.CCCCCC[N+](CC)(CC)CC.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.C[n+]1ccc(C(=O)O)cc1-c1cc(C(=O)[O-])cc[n+]1C[n+]1ccc(C(=O)[O-])cc1-c1cc(C(=O)O)cc[n+]1C.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate?
The InChIKey is JKZAXVOPKVXBPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H20N4O8.2C19H34N.2C13H22N.4C12H8N2O4.2C12H28N.6CNS.3Ru/c1-28-7-3-16(24(32)33)11-20(28)22-13-18(26(36)37)5-9-30(22)15-31-10-6-19(27(38)39)14-23(31)21-12-17(25(34)35)4-8-29(21)2;2*1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;4*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*1-5-9-10-11-12-13(6-2,7-3)8-4;6*2-1-3;;;/h3-14H,15H2,1-2H3;2*10-14H,4-9,15-18H2,1-3H3;2*7-11H,4-6,12H2,1-3H3;4*1-6H,(H,15,16)(H,17,18);2*5-12H2,1-4H3;;;;;;;;;/q;4*+1;;;;;2*+1;6*-1;3*+2/p-2.
What are the key properties of bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate?
bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate has a molecular weight of 3465.36 g/mol, XLogP of 26.46, 68 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(tributyl)azanium);bis(benzyl(triethyl)azanium);1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate;tetrakis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);tris(ruthenium(2+));bis(triethyl(hexyl)azanium);hexaisothiocyanate is sourced from PubChem (CID 176531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).